{"id":3401,"date":"2024-03-25T13:44:30","date_gmt":"2024-03-25T12:44:30","guid":{"rendered":"https:\/\/allo3d.4wp.odisean.com\/?page_id=3401"},"modified":"2025-11-06T18:31:56","modified_gmt":"2025-11-06T17:31:56","slug":"research","status":"publish","type":"page","link":"https:\/\/www.ub.edu\/allo3d\/research\/","title":{"rendered":"Research"},"content":{"rendered":"\n<style type=\"text\/css\" data-created_by=\"avia_inline_auto\" id=\"style-css-av-1l4q7ll-6f2f374973e5ead6b2fca90d52974a80\">\n.avia-section.av-1l4q7ll-6f2f374973e5ead6b2fca90d52974a80{\nbackground-repeat:no-repeat;\nbackground-image:url(https:\/\/www.ub.edu\/allo3d\/wp-content\/uploads\/2024\/04\/fondo5network-1500x430.png);\nbackground-position:50% 50%;\nbackground-attachment:scroll;\n}\n.avia-section.av-1l4q7ll-6f2f374973e5ead6b2fca90d52974a80 .av-section-color-overlay{\nopacity:0.5;\nbackground-color:#000000;\n}\n<\/style>\n<div id='av_section_1'  class='avia-section av-1l4q7ll-6f2f374973e5ead6b2fca90d52974a80 main_color avia-section-default avia-no-border-styling  avia-builder-el-0  el_before_av_section  avia-builder-el-first  avia-full-stretch avia-bg-style-scroll av-section-color-overlay-active container_wrap sidebar_right'  data-section-bg-repeat='stretch'><div class=\"av-section-color-overlay-wrap\"><div class=\"av-section-color-overlay\"><\/div><div class='container av-section-cont-open' ><main  role=\"main\" itemprop=\"mainContentOfPage\"  class='template-page content  av-content-small alpha units'><div class='post-entry post-entry-type-page post-entry-3401'><div class='entry-content-wrapper clearfix'>\n\n<style type=\"text\/css\" data-created_by=\"avia_inline_auto\" id=\"style-css-av-lu6xwpd4-0504fa96b5873627630819006554ef49\">\n#top .av-special-heading.av-lu6xwpd4-0504fa96b5873627630819006554ef49{\npadding-bottom:10px;\ncolor:#ffffff;\n}\nbody .av-special-heading.av-lu6xwpd4-0504fa96b5873627630819006554ef49 .av-special-heading-tag .heading-char{\nfont-size:25px;\n}\n.av-special-heading.av-lu6xwpd4-0504fa96b5873627630819006554ef49 .special-heading-inner-border{\nborder-color:#ffffff;\n}\n.av-special-heading.av-lu6xwpd4-0504fa96b5873627630819006554ef49 .av-subheading{\nfont-size:15px;\n}\n<\/style>\n<div  class='av-special-heading av-lu6xwpd4-0504fa96b5873627630819006554ef49 av-special-heading-h1 custom-color-heading blockquote modern-quote  avia-builder-el-1  avia-builder-el-no-sibling '><h1 class='av-special-heading-tag '  itemprop=\"headline\"  >Research<\/h1><div class=\"special-heading-border\"><div class=\"special-heading-inner-border\"><\/div><\/div><\/div>\n\n<\/div><\/div><\/main><!-- close content main element --><\/div><\/div><\/div>\n<style type=\"text\/css\" data-created_by=\"avia_inline_auto\" id=\"style-css-av-12qereh-b531adb61cffd28e4e4c013764fb55a9\">\n.avia-section.av-12qereh-b531adb61cffd28e4e4c013764fb55a9{\nbackground-color:#ffffff;\nbackground-image:unset;\n}\n.avia-section.av-12qereh-b531adb61cffd28e4e4c013764fb55a9 .av-extra-border-element .av-extra-border-inner{\nbackground-color:#ffffff;\n}\n<\/style>\n<div id='av_section_2'  class='avia-section av-12qereh-b531adb61cffd28e4e4c013764fb55a9 main_color avia-section-large avia-no-border-styling  avia-builder-el-2  el_after_av_section  el_before_av_section  avia-bg-style-scroll av-arrow-down-section container_wrap sidebar_right'  ><div class='container av-section-cont-open' ><div class='template-page content  av-content-small alpha units'><div class='post-entry post-entry-type-page post-entry-3401'><div class='entry-content-wrapper clearfix'>\n<section  class='av_textblock_section av-lxji6qnl-62b8802c00e70df5c30b46e6be50b048 '   itemscope=\"itemscope\" itemtype=\"https:\/\/schema.org\/CreativeWork\" ><div class='avia_textblock'  itemprop=\"text\" ><h3>Our group is focused on the understanding<b> of how the conformational dynamics of biomacromolecules affect the <\/b>structure-activity relationships. I am interested in the development of new therapeutic strategies towards cardiometabolic diseases (CVDs) and other risk factors as type 2 diabetes and obesity.<\/h3>\n<\/div><\/section>\n<div class='flex_column_table av-3c19w9-01d453045375e1e2c9956a94cdb21118 sc-av_one_half av-equal-height-column-flextable'>\n<style type=\"text\/css\" data-created_by=\"avia_inline_auto\" id=\"style-css-av-3c19w9-01d453045375e1e2c9956a94cdb21118\">\n.flex_column.av-3c19w9-01d453045375e1e2c9956a94cdb21118{\nborder-radius:0px 0px 0px 0px;\npadding:0px 0px 0px 0px;\n}\n<\/style>\n<div  class='flex_column av-3c19w9-01d453045375e1e2c9956a94cdb21118 av_one_half  avia-builder-el-4  el_after_av_textblock  el_before_av_one_half  first flex_column_table_cell av-equal-height-column av-align-middle av-zero-column-padding  column-top-margin'     ><p>\n<style type=\"text\/css\" data-created_by=\"avia_inline_auto\" id=\"style-css-av-36j89l-5ee6e5f3247985702ac0ffc4c3845d44\">\n#top .av-special-heading.av-36j89l-5ee6e5f3247985702ac0ffc4c3845d44{\npadding-bottom:0;\ncolor:#000000;\nfont-size:30px;\n}\nbody .av-special-heading.av-36j89l-5ee6e5f3247985702ac0ffc4c3845d44 .av-special-heading-tag .heading-char{\nfont-size:25px;\n}\n#top #wrap_all .av-special-heading.av-36j89l-5ee6e5f3247985702ac0ffc4c3845d44 .av-special-heading-tag{\nfont-size:30px;\n}\n.av-special-heading.av-36j89l-5ee6e5f3247985702ac0ffc4c3845d44 .special-heading-inner-border{\nborder-color:#000000;\n}\n.av-special-heading.av-36j89l-5ee6e5f3247985702ac0ffc4c3845d44 .av-subheading{\nfont-size:15px;\n}\n\n@media only screen and (min-width: 480px) and (max-width: 767px){ \n#top #wrap_all .av-special-heading.av-36j89l-5ee6e5f3247985702ac0ffc4c3845d44 .av-special-heading-tag{\nfont-size:0.8em;\n}\n}\n\n@media only screen and (max-width: 479px){ \n#top #wrap_all .av-special-heading.av-36j89l-5ee6e5f3247985702ac0ffc4c3845d44 .av-special-heading-tag{\nfont-size:0.8em;\n}\n}\n<\/style>\n<div  class='av-special-heading av-36j89l-5ee6e5f3247985702ac0ffc4c3845d44 av-special-heading-h2 custom-color-heading blockquote modern-quote  avia-builder-el-5  el_before_av_hr  avia-builder-el-first  av-inherit-size'><h2 class='av-special-heading-tag '  itemprop=\"headline\"  >Diabetes<\/h2><div class=\"special-heading-border\"><div class=\"special-heading-inner-border\"><\/div><\/div><\/div><br \/>\n\n<style type=\"text\/css\" data-created_by=\"avia_inline_auto\" id=\"style-css-av-v22eyx-162341d2cb9dda7a910d26edfe845d49\">\n#top .hr.av-v22eyx-162341d2cb9dda7a910d26edfe845d49{\nmargin-top:30px;\nmargin-bottom:30px;\n}\n.hr.av-v22eyx-162341d2cb9dda7a910d26edfe845d49 .hr-inner{\nwidth:50px;\nborder-color:#000000;\n}\n<\/style>\n<div  class='hr av-v22eyx-162341d2cb9dda7a910d26edfe845d49 hr-custom  avia-builder-el-6  el_after_av_heading  el_before_av_textblock  hr-left hr-icon-no'><span class='hr-inner inner-border-av-border-fat'><span class=\"hr-inner-style\"><\/span><\/span><\/div><br \/>\n<section  class='av_textblock_section av-t128rt-ac8935bf11c255c557bca6d04c8eac6c '   itemscope=\"itemscope\" itemtype=\"https:\/\/schema.org\/CreativeWork\" ><div class='avia_textblock'  itemprop=\"text\" ><h3>AMPK is a Ser\/Thr protein kinase with a key role in cellular energy homeostasis.<\/h3>\n<\/div><\/section><br \/>\n<section  class='av_textblock_section av-qxi4e1-80df6d3008aab4c14125f923ea87e722 '   itemscope=\"itemscope\" itemtype=\"https:\/\/schema.org\/CreativeWork\" ><div class='avia_textblock'  itemprop=\"text\" ><p>It is a heterotrimeric complex consisting of a catalytic \u03b1-subunit and two regulatory (\u03b2 and \u03b3) components. These components are encoded by multiple genes, resulting in two \u03b1, two \u03b2 and three \u03b3 isoforms that form up to 12 different complexes. These complexes have tissue-dependent expression, and exhibit notable differences in their specific activity, and in their sensitivity to allosteric activators.<\/p>\n<p>The regulation of AMPK is finely controlled via several mechanisms: allosteric, indirect and direct. A direct activation of AMPK can be achieved by modulators that bind to the allosteric drug and metabolite (ADaM) site that is located at the interface between the \u03b1- and \u03b2-subunits, thus promoting an activation mechanism independent of Thr172 phosphorylation. As an example, binding of the thienopyridone activator A-769662 increases the AMPK activity >90-fold when Ser108 in the CBM domain of the \u03b2-subunit is phosphorylated. Several direct AMPK activators have been reported in the last few years. Strikingly, some of them exhibit marked isoform selectivity, while others show no isoform selectivity, and as such are labelled as pan-activators. The design of selective compounds that target specific AMPK subunit isoforms is an important research focal point, due to the specificity of their tissue distribution.\u00a0Therefore, the search for new AMPK activators<\/p>\n<p>with therapeutic potential for the treatment of metabolic diseases, having both vascular and metabolic beneficial effects, is needed.<\/p>\n<p>More specifically, our principal objectives of this research line are to i) obtain a full a2b2g1 AMPK model, directly related to diabetes type-2, ii) design specific modulator for a2b2g1 AMPK model directly related to diabetes type-2, and iii) finally, our long-term project is related to develop a Machine Learning algorithm to disclose the allosteric network in AMPK, that can be subsequently extrapolated to other complex systems.<\/p>\n<\/div><\/section><\/p><\/div><div class='av-flex-placeholder'><\/div>\n<style type=\"text\/css\" data-created_by=\"avia_inline_auto\" id=\"style-css-av-10ufwzd-47ac1daf0c9929bdcdb06b55b5fe92c5\">\n.flex_column.av-10ufwzd-47ac1daf0c9929bdcdb06b55b5fe92c5{\nborder-radius:0px 0px 0px 0px;\npadding:0px 0px 0px 0px;\n}\n<\/style>\n<div  class='flex_column av-10ufwzd-47ac1daf0c9929bdcdb06b55b5fe92c5 av_one_half  avia-builder-el-9  el_after_av_one_half  avia-builder-el-last  flex_column_table_cell av-equal-height-column av-align-middle av-zero-column-padding  column-top-margin'     ><style type=\"text\/css\" data-created_by=\"avia_inline_auto\" id=\"style-css-sub-av-h6xvop-3873df71f8168c6e379b32d18d81a1f8\">\n.av-hotspot-image-container .av-image-hotspot.av-ggfvjt-c581c280dfcdc456d8432eb004ffbeae{\ntop:42.7%;\nleft:62.7%;\n}\n.av-hotspot-image-container .av-image-hotspot.av-ggfvjt-c581c280dfcdc456d8432eb004ffbeae .av-image-hotspot_inner{\nbackground-color:#481d36;\ncolor:#ffffff;\n}\n.av-hotspot-image-container .av-image-hotspot.av-ggfvjt-c581c280dfcdc456d8432eb004ffbeae .av-image-hotspot-pulse{\nbackground-color:#481d36;\n}\n.av-hotspot-image-container .av-image-hotspot.av-dripzd-bbf4fdd58464e9ddb9f50a2429252be2{\ntop:19.4%;\nleft:19.9%;\n}\n.av-hotspot-image-container .av-image-hotspot.av-dripzd-bbf4fdd58464e9ddb9f50a2429252be2 .av-image-hotspot_inner{\nbackground-color:#481d36;\ncolor:#ffffff;\n}\n.av-hotspot-image-container .av-image-hotspot.av-dripzd-bbf4fdd58464e9ddb9f50a2429252be2 .av-image-hotspot-pulse{\nbackground-color:#481d36;\n}\n.av-hotspot-image-container .av-image-hotspot.av-c3zl7d-d65320c9ba76eae1bf240b6e7688d6bc{\ntop:82.5%;\nleft:71%;\n}\n.av-hotspot-image-container .av-image-hotspot.av-c3zl7d-d65320c9ba76eae1bf240b6e7688d6bc .av-image-hotspot_inner{\nbackground-color:#481d36;\ncolor:#ffffff;\n}\n.av-hotspot-image-container .av-image-hotspot.av-c3zl7d-d65320c9ba76eae1bf240b6e7688d6bc .av-image-hotspot-pulse{\nbackground-color:#481d36;\n}\n<\/style>\n<div  class='av-hotspot-image-container av-h6xvop-3873df71f8168c6e379b32d18d81a1f8  avia-builder-el-10  avia-builder-el-no-sibling  av-hotspot-numbered av-mobile-fallback-active  av-non-fullwidth-hotspot-image'  itemprop=\"image\" itemscope=\"itemscope\" itemtype=\"https:\/\/schema.org\/ImageObject\" ><div class='av-hotspot-container'><div class='av-hotspot-container-inner-cell'><div class='av-hotspot-container-inner-wrap'><div class='av-image-hotspot av-ggfvjt-c581c280dfcdc456d8432eb004ffbeae av-image-hotspot-1 ' data-avia-tooltip-position='bottom' data-avia-tooltip-alignment='centered' data-avia-tooltip-class='av-tt-default-width av-tt-pos-below av-tt-align-centered  av-mobile-fallback-active  main_color av-tt-hotspot' data-avia-tooltip='&lt;p&gt;&lt;b&gt;ADaM&lt;\/b&gt;&lt;b&gt; site: &lt;\/b&gt;allosteric binding pocket in which direct modulators are bound&lt;\/p&gt;\n'><div class='av-image-hotspot_inner'>1<\/div><div class='av-image-hotspot-pulse'><\/div><\/div><div class='av-image-hotspot av-dripzd-bbf4fdd58464e9ddb9f50a2429252be2 av-image-hotspot-2 ' data-avia-tooltip-position='bottom' data-avia-tooltip-alignment='centered' data-avia-tooltip-class='av-tt-default-width av-tt-pos-below av-tt-align-centered  av-mobile-fallback-active  main_color av-tt-hotspot' data-avia-tooltip='&lt;p&gt;&lt;b&gt;CBM &lt;\/b&gt;&lt;b&gt;domain&lt;\/b&gt;&lt;b&gt;:&lt;\/b&gt; in b-subunit, where pSer108 is located.&lt;\/p&gt;\n'><div class='av-image-hotspot_inner'>2<\/div><div class='av-image-hotspot-pulse'><\/div><\/div><div class='av-image-hotspot av-c3zl7d-d65320c9ba76eae1bf240b6e7688d6bc av-image-hotspot-3 ' data-avia-tooltip-position='top' data-avia-tooltip-alignment='centered' data-avia-tooltip-class='av-tt-default-width av-tt-pos-above av-tt-align-centered  av-mobile-fallback-active  main_color av-tt-hotspot' data-avia-tooltip='&lt;p&gt;&lt;b&gt;P-&lt;\/b&gt;&lt;b&gt;loop&lt;\/b&gt;&lt;b&gt; at &lt;\/b&gt;&lt;b&gt;kinase&lt;\/b&gt; &lt;b&gt;domain&lt;\/b&gt;&lt;b&gt;: &lt;\/b&gt;Important structural moiety for the design of allosteric molecular glues&lt;\/p&gt;\n'><div class='av-image-hotspot_inner'>3<\/div><div class='av-image-hotspot-pulse'><\/div><\/div><img decoding=\"async\" fetchpriority=\"high\" class='wp-image-3601 avia-img-lazy-loading-not-3601 avia_image' src=\"https:\/\/www.ub.edu\/allo3d\/wp-content\/uploads\/2024\/06\/AMPK_Kat-845x684.jpg\" alt='' title='AMPK_Kat'  height=\"684\" width=\"845\"  itemprop=\"thumbnailUrl\" srcset=\"https:\/\/www.ub.edu\/allo3d\/wp-content\/uploads\/2024\/06\/AMPK_Kat-845x684.jpg 845w, https:\/\/www.ub.edu\/allo3d\/wp-content\/uploads\/2024\/06\/AMPK_Kat-495x400.jpg 495w\" sizes=\"(max-width: 845px) 100vw, 845px\" \/><\/div><\/div><\/div><div class='av-hotspot-fallback-tooltip av-image-hotspot-1 '><div class=\"av-hotspot-fallback-tooltip-count\">1<div class=\"avia-arrow\"><\/div><\/div><div class=\"av-hotspot-fallback-tooltip-inner clearfix\"><p>\n<b>ADaM<\/b><b> site: <\/b>allosteric binding pocket in which direct modulators are bound<\/p>\n<\/div><\/div><div class='av-hotspot-fallback-tooltip av-image-hotspot-2 '><div class=\"av-hotspot-fallback-tooltip-count\">2<div class=\"avia-arrow\"><\/div><\/div><div class=\"av-hotspot-fallback-tooltip-inner clearfix\"><p>\n<b>CBM <\/b><b>domain<\/b><b>:<\/b> in b-subunit, where pSer108 is located.<\/p>\n<\/div><\/div><div class='av-hotspot-fallback-tooltip av-image-hotspot-3 '><div class=\"av-hotspot-fallback-tooltip-count\">3<div class=\"avia-arrow\"><\/div><\/div><div class=\"av-hotspot-fallback-tooltip-inner clearfix\"><p>\n<b>P-<\/b><b>loop<\/b><b> at <\/b><b>kinase<\/b> <b>domain<\/b><b>: <\/b>Important structural moiety for the design of allosteric molecular glues<\/p>\n<\/div><\/div><\/div><\/div><\/div><!--close column table wrapper. Autoclose: 1 -->\n\n<\/div><\/div><\/div><!-- close content main div --><\/div><div class='av-extra-border-element border-extra-arrow-down'><div class='av-extra-border-outer'><div class='av-extra-border-inner'><\/div><\/div><\/div><\/div>\n<style type=\"text\/css\" data-created_by=\"avia_inline_auto\" id=\"style-css-av-1jrddjt-9c55408822e88a64c7889b454fd1722d\">\n.avia-section.av-1jrddjt-9c55408822e88a64c7889b454fd1722d{\nbackground-color:#f8f8f8;\nbackground-image:unset;\n}\n.avia-section.av-1jrddjt-9c55408822e88a64c7889b454fd1722d .av-extra-border-element .av-extra-border-inner{\nbackground-color:#f8f8f8;\n}\n<\/style>\n<div id='av_section_3'  class='avia-section av-1jrddjt-9c55408822e88a64c7889b454fd1722d main_color avia-section-large avia-no-border-styling  avia-builder-el-11  el_after_av_section  el_before_av_section  avia-bg-style-scroll av-arrow-down-section container_wrap sidebar_right'  ><div class='container av-section-cont-open' ><div class='template-page content  av-content-small alpha units'><div class='post-entry post-entry-type-page post-entry-3401'><div class='entry-content-wrapper clearfix'>\n<div class='flex_column_table av-15vl9i1-b6c0e03982496ca40b6126e9a956b99c sc-av_one_half av-equal-height-column-flextable'>\n<style type=\"text\/css\" data-created_by=\"avia_inline_auto\" id=\"style-css-av-15vl9i1-b6c0e03982496ca40b6126e9a956b99c\">\n.flex_column.av-15vl9i1-b6c0e03982496ca40b6126e9a956b99c{\nborder-radius:0px 0px 0px 0px;\npadding:0px 0px 0px 0px;\n}\n<\/style>\n<div  class='flex_column av-15vl9i1-b6c0e03982496ca40b6126e9a956b99c av_one_half  avia-builder-el-12  el_before_av_one_half  avia-builder-el-first  first flex_column_table_cell av-equal-height-column av-align-middle av-zero-column-padding  '     ><style type=\"text\/css\" data-created_by=\"avia_inline_auto\" id=\"style-css-sub-av-lusixp9d-a90e510f30a4b659d358a2e844edc6c2\">\n.av-hotspot-image-container .av-image-hotspot.av-netq09-4b1d5a57099129497d0becda5de0a8a4{\ntop:45.6%;\nleft:46.1%;\n}\n.av-hotspot-image-container .av-image-hotspot.av-netq09-4b1d5a57099129497d0becda5de0a8a4 .av-image-hotspot_inner{\nbackground-color:#481d36;\ncolor:#ffffff;\n}\n.av-hotspot-image-container .av-image-hotspot.av-netq09-4b1d5a57099129497d0becda5de0a8a4 .av-image-hotspot-pulse{\nbackground-color:#481d36;\n}\n.av-hotspot-image-container .av-image-hotspot.av-mpd0gp-f5e7b0e0d78c37c2e4400583991f5edb{\ntop:5.5%;\nleft:69.6%;\n}\n.av-hotspot-image-container .av-image-hotspot.av-mpd0gp-f5e7b0e0d78c37c2e4400583991f5edb .av-image-hotspot_inner{\nbackground-color:#481d36;\ncolor:#ffffff;\n}\n.av-hotspot-image-container .av-image-hotspot.av-mpd0gp-f5e7b0e0d78c37c2e4400583991f5edb .av-image-hotspot-pulse{\nbackground-color:#481d36;\n}\n.av-hotspot-image-container .av-image-hotspot.av-kmywfd-6b10d0357fdbfe215b9e8254c92f33a8{\ntop:54%;\nleft:70.4%;\n}\n.av-hotspot-image-container .av-image-hotspot.av-kmywfd-6b10d0357fdbfe215b9e8254c92f33a8 .av-image-hotspot_inner{\nbackground-color:#481d36;\ncolor:#ffffff;\n}\n.av-hotspot-image-container .av-image-hotspot.av-kmywfd-6b10d0357fdbfe215b9e8254c92f33a8 .av-image-hotspot-pulse{\nbackground-color:#481d36;\n}\n<\/style>\n<div  class='av-hotspot-image-container av-lusixp9d-a90e510f30a4b659d358a2e844edc6c2  avia-builder-el-13  avia-builder-el-no-sibling  av-hotspot-numbered av-mobile-fallback-active  av-non-fullwidth-hotspot-image'  itemprop=\"image\" itemscope=\"itemscope\" itemtype=\"https:\/\/schema.org\/ImageObject\" ><div class='av-hotspot-container'><div class='av-hotspot-container-inner-cell'><div class='av-hotspot-container-inner-wrap'><div class='av-image-hotspot av-netq09-4b1d5a57099129497d0becda5de0a8a4 av-image-hotspot-1 ' data-avia-tooltip-position='bottom' data-avia-tooltip-alignment='centered' data-avia-tooltip-class='av-tt-default-width av-tt-pos-below av-tt-align-centered  av-mobile-fallback-active  main_color av-tt-hotspot' data-avia-tooltip='&lt;p&gt;&lt;b&gt;choline&lt;\/b&gt; &lt;b&gt;binding&lt;\/b&gt;&lt;b&gt; site: &lt;\/b&gt;Choline essential nutrient is located together with Cys loop shown in yellow&lt;\/p&gt;\n'><div class='av-image-hotspot_inner'>1<\/div><div class='av-image-hotspot-pulse'><\/div><\/div><div class='av-image-hotspot av-mpd0gp-f5e7b0e0d78c37c2e4400583991f5edb av-image-hotspot-2 ' data-avia-tooltip-position='bottom' data-avia-tooltip-alignment='centered' data-avia-tooltip-class='av-tt-default-width av-tt-pos-below av-tt-align-centered  av-mobile-fallback-active  main_color av-tt-hotspot' data-avia-tooltip='&lt;p&gt;&lt;b&gt;Glycyl&lt;\/b&gt;&lt;b&gt; radical &lt;\/b&gt;&lt;b&gt;domain&lt;\/b&gt;&lt;b&gt;: &lt;\/b&gt;it contains the Glycyl Loop, suggested to fluctuate from open to close conformation&lt;\/p&gt;\n'><div class='av-image-hotspot_inner'>2<\/div><div class='av-image-hotspot-pulse'><\/div><\/div><div class='av-image-hotspot av-kmywfd-6b10d0357fdbfe215b9e8254c92f33a8 av-image-hotspot-3 ' data-avia-tooltip-position='bottom' data-avia-tooltip-alignment='centered' data-avia-tooltip-class='av-tt-default-width av-tt-pos-below av-tt-align-centered  av-mobile-fallback-active  main_color av-tt-hotspot' data-avia-tooltip='&lt;p&gt;&lt;b&gt;CutD&lt;\/b&gt; &lt;b&gt;approach&lt;\/b&gt;&lt;b&gt;: &lt;\/b&gt;we have hypothesized that the activating-enzyme CutD, should approach to this region to start the radical reaction.&lt;\/p&gt;\n'><div class='av-image-hotspot_inner'>3<\/div><div class='av-image-hotspot-pulse'><\/div><\/div><img decoding=\"async\" fetchpriority=\"high\" class='wp-image-3606 avia-img-lazy-loading-not-3606 avia_image' src=\"https:\/\/www.ub.edu\/allo3d\/wp-content\/uploads\/2024\/06\/CutCch_PyMOL-e1725546795758-845x684.png\" alt='' title='CutC+ch_PyMOL'  height=\"684\" width=\"845\"  itemprop=\"thumbnailUrl\"  \/><\/div><\/div><\/div><div class='av-hotspot-fallback-tooltip av-image-hotspot-1 '><div class=\"av-hotspot-fallback-tooltip-count\">1<div class=\"avia-arrow\"><\/div><\/div><div class=\"av-hotspot-fallback-tooltip-inner clearfix\"><p>\n<b>choline<\/b> <b>binding<\/b><b> site: <\/b>Choline essential nutrient is located together with Cys loop shown in yellow<\/p>\n<\/div><\/div><div class='av-hotspot-fallback-tooltip av-image-hotspot-2 '><div class=\"av-hotspot-fallback-tooltip-count\">2<div class=\"avia-arrow\"><\/div><\/div><div class=\"av-hotspot-fallback-tooltip-inner clearfix\"><p>\n<b>Glycyl<\/b><b> radical <\/b><b>domain<\/b><b>: <\/b>it contains the Glycyl Loop, suggested to fluctuate from open to close conformation<\/p>\n<\/div><\/div><div class='av-hotspot-fallback-tooltip av-image-hotspot-3 '><div class=\"av-hotspot-fallback-tooltip-count\">3<div class=\"avia-arrow\"><\/div><\/div><div class=\"av-hotspot-fallback-tooltip-inner clearfix\"><p>\n<b>CutD<\/b> <b>approach<\/b><b>: <\/b>we have hypothesized that the activating-enzyme CutD, should approach to this region to start the radical reaction.<\/p>\n<\/div><\/div><\/div><\/div><div class='av-flex-placeholder'><\/div>\n<style type=\"text\/css\" data-created_by=\"avia_inline_auto\" id=\"style-css-av-1iak0h5-4ef952ded09b0480965f14dd299d516d\">\n.flex_column.av-1iak0h5-4ef952ded09b0480965f14dd299d516d{\nborder-radius:0px 0px 0px 0px;\npadding:0px 0px 0px 0px;\n}\n<\/style>\n<div  class='flex_column av-1iak0h5-4ef952ded09b0480965f14dd299d516d av_one_half  avia-builder-el-14  el_after_av_one_half  avia-builder-el-last  flex_column_table_cell av-equal-height-column av-align-middle av-zero-column-padding  '     ><p>\n<style type=\"text\/css\" data-created_by=\"avia_inline_auto\" id=\"style-css-av-1gfwyqh-ccdaaa34afa44523a1c6168c535529d1\">\n#top .av-special-heading.av-1gfwyqh-ccdaaa34afa44523a1c6168c535529d1{\npadding-bottom:0;\nfont-size:30px;\n}\nbody .av-special-heading.av-1gfwyqh-ccdaaa34afa44523a1c6168c535529d1 .av-special-heading-tag .heading-char{\nfont-size:25px;\n}\n#top #wrap_all .av-special-heading.av-1gfwyqh-ccdaaa34afa44523a1c6168c535529d1 .av-special-heading-tag{\nfont-size:30px;\n}\n.av-special-heading.av-1gfwyqh-ccdaaa34afa44523a1c6168c535529d1 .av-subheading{\nfont-size:14px;\n}\n\n@media only screen and (min-width: 480px) and (max-width: 767px){ \n#top #wrap_all .av-special-heading.av-1gfwyqh-ccdaaa34afa44523a1c6168c535529d1 .av-special-heading-tag{\nfont-size:0.8em;\n}\n}\n\n@media only screen and (max-width: 479px){ \n#top #wrap_all .av-special-heading.av-1gfwyqh-ccdaaa34afa44523a1c6168c535529d1 .av-special-heading-tag{\nfont-size:0.8em;\n}\n}\n<\/style>\n<div  class='av-special-heading av-1gfwyqh-ccdaaa34afa44523a1c6168c535529d1 av-special-heading-h2 blockquote modern-quote  avia-builder-el-15  el_before_av_hr  avia-builder-el-first  av-inherit-size'><h2 class='av-special-heading-tag '  itemprop=\"headline\"  >Cardiovascular Diseases (CDVs) <\/h2><div class=\"special-heading-border\"><div class=\"special-heading-inner-border\"><\/div><\/div><\/div><br \/>\n\n<style type=\"text\/css\" data-created_by=\"avia_inline_auto\" id=\"style-css-av-1dw14y1-6e12d3651a2cd8e16ee525d72bb0affd\">\n#top .hr.av-1dw14y1-6e12d3651a2cd8e16ee525d72bb0affd{\nmargin-top:30px;\nmargin-bottom:30px;\n}\n.hr.av-1dw14y1-6e12d3651a2cd8e16ee525d72bb0affd .hr-inner{\nwidth:50px;\nborder-color:#000000;\n}\n<\/style>\n<div  class='hr av-1dw14y1-6e12d3651a2cd8e16ee525d72bb0affd hr-custom  avia-builder-el-16  el_after_av_heading  el_before_av_textblock  hr-left hr-icon-no'><span class='hr-inner inner-border-av-border-fat'><span class=\"hr-inner-style\"><\/span><\/span><\/div><br \/>\n<section  class='av_textblock_section av-1df7utl-2badb17b95ae30823507d64b512d37fe '   itemscope=\"itemscope\" itemtype=\"https:\/\/schema.org\/CreativeWork\" ><div class='avia_textblock'  itemprop=\"text\" ><p>Recent studies have demonstrated that compositional and functional alterations in the gut microbiome have an impact on metabolic and cardiovascular diseases.<\/p>\n<\/div><\/section><br \/>\n<section  class='av_textblock_section av-1biffl5-a11911e4831d898d8b5b149a1f2c5d4b '   itemscope=\"itemscope\" itemtype=\"https:\/\/schema.org\/CreativeWork\" ><div class='avia_textblock'  itemprop=\"text\" ><div>\n<div class=\"contingut\">\n<p>While these findings highlight the crucial role of the gut-heart axis, the results have disclosed the relevance of the microbiota in generating specific metabolites, like trimethylamine (TMA), with physio-pathological effects.<\/p>\n<p>This research line aims to explore a novel therapeutic strategy for targeting CVDs, by investigating a promising enzyme implicated in the regulation of vascular function, the choline trimethylamine(TMA)-lyase, CutC, located at human gut microbiome. The final goal is to design a modulator of this enzyme that could help us to gain insight into the details of the gut-heart axis in CVDs, and more specifically to regulate the effect of gut microbiota dysbiosis in these patients, that is, design a <b><i>mod<\/i><\/b><b>biotic<\/b> compound.<\/p>\n<p>More specifically, our principal objectives of this research line are to i) understand the reaction mechanism at the active site of CutC by QM\/MM studies; ii) obtain the 3D structure of CutD to explore the formation of the CutC:CutD complex, and iii) design an inhibitor to avoid the formation of TMA and TMAO metabolites. This last step could include the design of non-covalent and\/or covalent inhibitor taking profit of the different paths that connect the active site with the outer space.<\/p>\n<\/div>\n<\/div>\n<div><\/div>\n<\/div><\/section><\/p><\/div><\/div><!--close column table wrapper. Autoclose: 1 -->\n\n<\/div><\/div><\/div><!-- close content main div --><\/div><div class='av-extra-border-element border-extra-arrow-down'><div class='av-extra-border-outer'><div class='av-extra-border-inner'><\/div><\/div><\/div><\/div>\n<style type=\"text\/css\" data-created_by=\"avia_inline_auto\" id=\"style-css-av-chuzll-666de6c383ad8d4f502c3fb4161e43ba\">\n.avia-section.av-chuzll-666de6c383ad8d4f502c3fb4161e43ba{\nbackground-color:#f8f8f8;\nbackground-image:unset;\n}\n.avia-section.av-chuzll-666de6c383ad8d4f502c3fb4161e43ba .av-extra-border-element .av-extra-border-inner{\nbackground-color:#f8f8f8;\n}\n<\/style>\n<div id='av_section_4'  class='avia-section av-chuzll-666de6c383ad8d4f502c3fb4161e43ba main_color avia-section-large avia-no-border-styling  avia-builder-el-19  el_after_av_section  el_before_av_section  avia-bg-style-scroll av-arrow-down-section container_wrap sidebar_right'  ><div class='container av-section-cont-open' ><div class='template-page content  av-content-small alpha units'><div class='post-entry post-entry-type-page post-entry-3401'><div class='entry-content-wrapper clearfix'>\n<div class='flex_column_table av-bfjj3t-568e796c6f2824b0581a04399976639f sc-av_one_half av-equal-height-column-flextable'>\n<style type=\"text\/css\" data-created_by=\"avia_inline_auto\" id=\"style-css-av-bfjj3t-568e796c6f2824b0581a04399976639f\">\n.flex_column.av-bfjj3t-568e796c6f2824b0581a04399976639f{\nborder-radius:0px 0px 0px 0px;\npadding:0px 0px 0px 0px;\n}\n<\/style>\n<div  class='flex_column av-bfjj3t-568e796c6f2824b0581a04399976639f av_one_half  avia-builder-el-20  el_before_av_one_half  avia-builder-el-first  first flex_column_table_cell av-equal-height-column av-align-middle av-zero-column-padding  '     ><p>\n<style type=\"text\/css\" data-created_by=\"avia_inline_auto\" id=\"style-css-av-lujnpg6r-db55d4022d00485dee6e33db8e400aee\">\n#top .av-special-heading.av-lujnpg6r-db55d4022d00485dee6e33db8e400aee{\npadding-bottom:0;\nfont-size:30px;\n}\nbody .av-special-heading.av-lujnpg6r-db55d4022d00485dee6e33db8e400aee .av-special-heading-tag .heading-char{\nfont-size:25px;\n}\n#top #wrap_all .av-special-heading.av-lujnpg6r-db55d4022d00485dee6e33db8e400aee .av-special-heading-tag{\nfont-size:30px;\n}\n.av-special-heading.av-lujnpg6r-db55d4022d00485dee6e33db8e400aee .av-subheading{\nfont-size:14px;\n}\n\n@media only screen and (min-width: 480px) and (max-width: 767px){ \n#top #wrap_all .av-special-heading.av-lujnpg6r-db55d4022d00485dee6e33db8e400aee .av-special-heading-tag{\nfont-size:0.8em;\n}\n}\n\n@media only screen and (max-width: 479px){ \n#top #wrap_all .av-special-heading.av-lujnpg6r-db55d4022d00485dee6e33db8e400aee .av-special-heading-tag{\nfont-size:0.8em;\n}\n}\n<\/style>\n<div  class='av-special-heading av-lujnpg6r-db55d4022d00485dee6e33db8e400aee av-special-heading-h2 blockquote modern-quote  avia-builder-el-21  el_before_av_hr  avia-builder-el-first  av-inherit-size'><h2 class='av-special-heading-tag '  itemprop=\"headline\"  >Obesity vs Alzheimer\u2019s disease<\/h2><div class=\"special-heading-border\"><div class=\"special-heading-inner-border\"><\/div><\/div><\/div><br \/>\n\n<style type=\"text\/css\" data-created_by=\"avia_inline_auto\" id=\"style-css-av-92om95-06a7df6ff02ef7ba0f7630467eb6c470\">\n#top .hr.av-92om95-06a7df6ff02ef7ba0f7630467eb6c470{\nmargin-top:30px;\nmargin-bottom:30px;\n}\n.hr.av-92om95-06a7df6ff02ef7ba0f7630467eb6c470 .hr-inner{\nwidth:50px;\nborder-color:#000000;\n}\n<\/style>\n<div  class='hr av-92om95-06a7df6ff02ef7ba0f7630467eb6c470 hr-custom  avia-builder-el-22  el_after_av_heading  el_before_av_textblock  hr-left hr-icon-no'><span class='hr-inner inner-border-av-border-fat'><span class=\"hr-inner-style\"><\/span><\/span><\/div><br \/>\n<section  class='av_textblock_section av-lujnpq1p-f9b4b1e416ab4b29c72be0354d92c3a1 '   itemscope=\"itemscope\" itemtype=\"https:\/\/schema.org\/CreativeWork\" ><div class='avia_textblock'  itemprop=\"text\" ><h3>The role of leptin resistance in obesity is well-known<\/h3>\n<\/div><\/section><br \/>\n<section  class='av_textblock_section av-lujnpx5g-c65ce9dd72dd804c0ee006dded9abb28 '   itemscope=\"itemscope\" itemtype=\"https:\/\/schema.org\/CreativeWork\" ><div class='avia_textblock'  itemprop=\"text\" ><div>\n<div class=\"contingut\">\n<p>However, the neuroprotective role that specific sequences of leptin protein have against two hallmark proteins related to Alzheimer\u2019s disease remains to be elucidated.<\/p>\n<p>Alzheimers Disease (AD) is the most common form of dementia. Currently, there is no cure for AD and very few therapies are available to alleviate symptoms. Peptide-based therapeutics offer many advantages such as their high selectivity, potency and low toxicity. Our collaborators have recently shown that leptin peptides are potential therapeutics in the fight against AD. This provided the first compelling evidence for the neuroprotective effects of small, leptin-derived peptides which represents a possibility for breakthrough. However, per se, leptin peptides cannot be administered in tablet form as they are rapidly broken down by the digestive system. To translate these findings to a therapeutic advance requires refinements to stabilize these molecules permitting end-user friendly administration whilst maintaining biological activity.In Pep-AD-designer project, we propose to use an iterative approach, combining synthetic and computational chemistry with in vitro bioassays, to design novel bioactive leptin-based peptides with improved pharmacokinetics. Through this interdisciplinary approach, Pep-AD-designer project will address the short-comings of leptin-based peptide therapeutics to bring this technology closer to robust in vivo tests and clinical trials, transforming biologic drug development. Finally, we envisage the development of a patentable, effective method to stabilise biological therapeutics.<\/p>\n<p>Our current objective is to understand the mode of action of these specific peptides against the self-aggregation of Ab-amyloid and tau proteins. This project is developed together with Prof. C. Pubill, PIs of the <i>Proyecto <\/i><i>Generacion<\/i><i> de <\/i><i>Conocimiento<\/i><i> 2023<\/i> (PID2022-142623OA-I00). We oversee the computational studies that will be used to improve the design of these peptides with enhanced pharmacokinetics properties.<\/p>\n<\/div>\n<\/div>\n<div><\/div>\n<\/div><\/section><\/p><\/div><div class='av-flex-placeholder'><\/div>\n<style type=\"text\/css\" data-created_by=\"avia_inline_auto\" id=\"style-css-av-f3et5-7cbeb23b39fceffcead1f856cd559f3e\">\n.flex_column.av-f3et5-7cbeb23b39fceffcead1f856cd559f3e{\nborder-radius:0px 0px 0px 0px;\npadding:0px 0px 0px 0px;\nbackground-color:#fcfcff;\n}\n<\/style>\n<div  class='flex_column av-f3et5-7cbeb23b39fceffcead1f856cd559f3e av_one_half  avia-builder-el-25  el_after_av_one_half  avia-builder-el-last  flex_column_table_cell av-equal-height-column av-align-middle av-zero-column-padding  '     ><style type=\"text\/css\" data-created_by=\"avia_inline_auto\" id=\"style-css-av-m1f02rk4-866b7d38b316d025b407646d101fb675\">\n.avia-image-container.av-m1f02rk4-866b7d38b316d025b407646d101fb675 img.avia_image{\nbox-shadow:none;\n}\n.avia-image-container.av-m1f02rk4-866b7d38b316d025b407646d101fb675 .av-image-caption-overlay-center{\ncolor:#ffffff;\n}\n<\/style>\n<div  class='avia-image-container av-m1f02rk4-866b7d38b316d025b407646d101fb675 av-styling- avia-align-center  avia-builder-el-26  avia-builder-el-no-sibling '   itemprop=\"image\" itemscope=\"itemscope\" itemtype=\"https:\/\/schema.org\/ImageObject\" ><div class=\"avia-image-container-inner\"><div class=\"avia-image-overlay-wrap\"><img decoding=\"async\" fetchpriority=\"high\" class='wp-image-3924 avia-img-lazy-loading-not-3924 avia_image ' src=\"https:\/\/www.ub.edu\/allo3d\/wp-content\/uploads\/2024\/09\/Video_Alzheimer.gif\" alt='' title='Video_Alzheimer'  height=\"720\" width=\"1216\"  itemprop=\"thumbnailUrl\"  \/><\/div><\/div><\/div><\/div><\/div><!--close column table wrapper. Autoclose: 1 -->\n\n<\/div><\/div><\/div><!-- close content main div --><\/div><div class='av-extra-border-element border-extra-arrow-down'><div class='av-extra-border-outer'><div class='av-extra-border-inner'><\/div><\/div><\/div><\/div>\n<style type=\"text\/css\" data-created_by=\"avia_inline_auto\" id=\"style-css-av-vu4czt-319d04c9f591de5e5b25553646531b5b\">\n.avia-section.av-vu4czt-319d04c9f591de5e5b25553646531b5b .av-extra-border-element .av-extra-border-inner{\nbackground-color:#ffffff;\n}\n<\/style>\n<div id='av_section_5'  class='avia-section av-vu4czt-319d04c9f591de5e5b25553646531b5b main_color avia-section-large avia-no-border-styling  avia-builder-el-27  el_after_av_section  el_before_av_section  avia-bg-style-scroll av-arrow-down-section container_wrap sidebar_right'  ><div class='container av-section-cont-open' ><div class='template-page content  av-content-small alpha units'><div class='post-entry post-entry-type-page post-entry-3401'><div class='entry-content-wrapper clearfix'>\n<div class='flex_column_table av-m1eune1x-37a5642e402477358dcf089f8b258c66 sc-av_one_half av-break-at-tablet-flextable av-equal-height-column-flextable'>\n<style type=\"text\/css\" data-created_by=\"avia_inline_auto\" id=\"style-css-av-m1eune1x-37a5642e402477358dcf089f8b258c66\">\n.flex_column.av-m1eune1x-37a5642e402477358dcf089f8b258c66{\nborder-radius:0px 0px 0px 0px;\npadding:5px 27px 27px 27px;\n}\n<\/style>\n<div  class='flex_column av-m1eune1x-37a5642e402477358dcf089f8b258c66 av_one_half  avia-builder-el-28  el_before_av_one_half  avia-builder-el-first  first av-break-at-tablet flex_column_table_cell av-equal-height-column av-align-middle  '     ><p>\n<style type=\"text\/css\" data-created_by=\"avia_inline_auto\" id=\"style-css-av-e7kkg9-cec211b3e5776e9a5e952ff1d091b47a\">\n#top .av-special-heading.av-e7kkg9-cec211b3e5776e9a5e952ff1d091b47a{\npadding-bottom:0;\nfont-size:40px;\n}\nbody .av-special-heading.av-e7kkg9-cec211b3e5776e9a5e952ff1d091b47a .av-special-heading-tag .heading-char{\nfont-size:25px;\n}\n#top #wrap_all .av-special-heading.av-e7kkg9-cec211b3e5776e9a5e952ff1d091b47a .av-special-heading-tag{\nfont-size:40px;\n}\n.av-special-heading.av-e7kkg9-cec211b3e5776e9a5e952ff1d091b47a .av-subheading{\nfont-size:15px;\n}\n\n@media only screen and (min-width: 480px) and (max-width: 767px){ \n#top #wrap_all .av-special-heading.av-e7kkg9-cec211b3e5776e9a5e952ff1d091b47a .av-special-heading-tag{\nfont-size:0.8em;\n}\n}\n\n@media only screen and (max-width: 479px){ \n#top #wrap_all .av-special-heading.av-e7kkg9-cec211b3e5776e9a5e952ff1d091b47a .av-special-heading-tag{\nfont-size:0.8em;\n}\n}\n<\/style>\n<div  class='av-special-heading av-e7kkg9-cec211b3e5776e9a5e952ff1d091b47a av-special-heading-h2 blockquote modern-quote  avia-builder-el-29  el_before_av_hr  avia-builder-el-first  av-inherit-size'><h2 class='av-special-heading-tag '  itemprop=\"headline\"  >QM Skills&#8230;<\/h2><div class=\"special-heading-border\"><div class=\"special-heading-inner-border\"><\/div><\/div><\/div><br \/>\n\n<style type=\"text\/css\" data-created_by=\"avia_inline_auto\" id=\"style-css-av-c2b5a1-517942226b935f1dae21d5453bb78bea\">\n#top .hr.av-c2b5a1-517942226b935f1dae21d5453bb78bea{\nmargin-top:10px;\nmargin-bottom:10px;\n}\n.hr.av-c2b5a1-517942226b935f1dae21d5453bb78bea .hr-inner{\nwidth:50px;\nborder-color:#000000;\n}\n<\/style>\n<div  class='hr av-c2b5a1-517942226b935f1dae21d5453bb78bea hr-custom  avia-builder-el-30  el_after_av_heading  el_before_av_textblock  hr-left hr-icon-no'><span class='hr-inner inner-border-av-border-fat'><span class=\"hr-inner-style\"><\/span><\/span><\/div><br \/>\n<section  class='av_textblock_section av-ap5dux-4c66267ea29e783f18e7b6bbd89217ab '   itemscope=\"itemscope\" itemtype=\"https:\/\/schema.org\/CreativeWork\" ><div class='avia_textblock'  itemprop=\"text\" ><p>We use Quantum Mechanics (QM) computations for the full characterization of small organic molecules, like minima optimization, determination of transition states or the calculation of different physicochemical properties in gas and implicit solvents.<\/p>\n<p>Likewise, we have used quantum semiempirical calculations, DFT and post-HF methods for the understanding of the interplay between different noncovalent interactions or the determination of the reaction mechanisms.<\/p>\n<p>Additionally, due to the study of different metalloproteins and IDPs, we have developed a key understanding of re-parameterization of complex systems, helping us to modify specifically some force field features.<\/p>\n<\/div><\/section><br \/>\n\n<style type=\"text\/css\" data-created_by=\"avia_inline_auto\" id=\"style-css-av-97y38p-d4a4328150874c15acc68da312152621\">\n.avia-progress-bar-container.av-97y38p-d4a4328150874c15acc68da312152621 .progress{\nheight:10px;\n}\n<\/style>\n\n<style type=\"text\/css\" data-created_by=\"avia_inline_auto\" id=\"style-css-sub-av-97y38p-d4a4328150874c15acc68da312152621\">\n#top .avia-progress-bar-container .avia-progress-bar.av-7lbjax-f0bbd997686f2820d8ffeddb4092fd75 .bar{\nwidth:100%;\n}\n#top .avia-progress-bar-container .avia-progress-bar.av-5776nd-3f25d47da9ae49bc65c3c5c21dd0d3a2 .bar{\nwidth:100%;\n}\n#top .avia-progress-bar-container .avia-progress-bar.av-453fxl-87370ffd54d5b0963736959d8c83f3a7 .bar{\nwidth:90%;\n}\n#top .avia-progress-bar-container .avia-progress-bar.av-1y1py1-f3bc4a36f7c2c1716e93623029a275be .bar{\nwidth:70%;\n}\n<\/style>\n<div  class='avia-progress-bar-container av-97y38p-d4a4328150874c15acc68da312152621 av-flat-bar av-animated-bar av-small-bar avia_animate_when_almost_visible  avia-builder-el-32  el_after_av_textblock  avia-builder-el-last '><div class='avia-progress-bar av-7lbjax-f0bbd997686f2820d8ffeddb4092fd75 icon-bar-no theme-color-bar theme-color-bar icon-bar-no'><div class=\"progressbar-title-wrap\"><div class='progressbar-icon'><span class='progressbar-char' aria-hidden='true' data-av_icon='' data-av_iconfont='entypo-fontello'><\/span><\/div><div class='progressbar-title'>Characterization of small molecules<\/div><\/div><div class=\"progressbar-percent\" data-timer=\"2200\"><span class='av-bar-counter __av-single-number' data-number='100'>0<\/span>%<\/div><div class=\"progress\"><div class=\"bar-outer\"><div class='bar' data-progress='100'><\/div><\/div><\/div><\/div><div class='avia-progress-bar av-5776nd-3f25d47da9ae49bc65c3c5c21dd0d3a2 icon-bar-no theme-color-bar theme-color-bar icon-bar-no'><div class=\"progressbar-title-wrap\"><div class='progressbar-icon'><span class='progressbar-char' aria-hidden='true' data-av_icon='' data-av_iconfont='entypo-fontello'><\/span><\/div><div class='progressbar-title'>Interplay of noncovalent interactions<\/div><\/div><div class=\"progressbar-percent\" data-timer=\"2200\"><span class='av-bar-counter __av-single-number' data-number='100'>0<\/span>%<\/div><div class=\"progress\"><div class=\"bar-outer\"><div class='bar' data-progress='100'><\/div><\/div><\/div><\/div><div class='avia-progress-bar av-453fxl-87370ffd54d5b0963736959d8c83f3a7 icon-bar-no theme-color-bar theme-color-bar icon-bar-no'><div class=\"progressbar-title-wrap\"><div class='progressbar-icon'><span class='progressbar-char' aria-hidden='true' data-av_icon='' data-av_iconfont='entypo-fontello'><\/span><\/div><div class='progressbar-title'>Study of reaction mechanisms<\/div><\/div><div class=\"progressbar-percent\" data-timer=\"2200\"><span class='av-bar-counter __av-single-number' data-number='90'>0<\/span>%<\/div><div class=\"progress\"><div class=\"bar-outer\"><div class='bar' data-progress='90'><\/div><\/div><\/div><\/div><div class='avia-progress-bar av-1y1py1-f3bc4a36f7c2c1716e93623029a275be icon-bar-no theme-color-bar theme-color-bar icon-bar-no'><div class=\"progressbar-title-wrap\"><div class='progressbar-icon'><span class='progressbar-char' aria-hidden='true' data-av_icon='' data-av_iconfont='entypo-fontello'><\/span><\/div><div class='progressbar-title'>Parameterization of metallocompounds<\/div><\/div><div class=\"progressbar-percent\" data-timer=\"2200\"><span class='av-bar-counter __av-single-number' data-number='70'>0<\/span>%<\/div><div class=\"progress\"><div class=\"bar-outer\"><div class='bar' data-progress='70'><\/div><\/div><\/div><\/div><\/div><\/p><\/div><div class='av-flex-placeholder'><\/div>\n<style type=\"text\/css\" data-created_by=\"avia_inline_auto\" id=\"style-css-av-ggl0qh-a6887e2d8929b610b0a7b542df5084eb\">\n.flex_column.av-ggl0qh-a6887e2d8929b610b0a7b542df5084eb{\nborder-radius:0px 0px 0px 0px;\npadding:27px 27px 27px 27px;\n}\n<\/style>\n<div  class='flex_column av-ggl0qh-a6887e2d8929b610b0a7b542df5084eb av_one_half  avia-builder-el-33  el_after_av_one_half  avia-builder-el-last  av-break-at-tablet flex_column_table_cell av-equal-height-column av-align-middle  '     ><p>\n<style type=\"text\/css\" data-created_by=\"avia_inline_auto\" id=\"style-css-av-ecs3zt-e4460b8a48e6073f6018ae3b6bf84fba\">\n#top .av-special-heading.av-ecs3zt-e4460b8a48e6073f6018ae3b6bf84fba{\npadding-bottom:0;\nfont-size:40px;\n}\nbody .av-special-heading.av-ecs3zt-e4460b8a48e6073f6018ae3b6bf84fba .av-special-heading-tag .heading-char{\nfont-size:25px;\n}\n#top #wrap_all .av-special-heading.av-ecs3zt-e4460b8a48e6073f6018ae3b6bf84fba .av-special-heading-tag{\nfont-size:40px;\n}\n.av-special-heading.av-ecs3zt-e4460b8a48e6073f6018ae3b6bf84fba .av-subheading{\nfont-size:15px;\n}\n\n@media only screen and (min-width: 480px) and (max-width: 767px){ \n#top #wrap_all .av-special-heading.av-ecs3zt-e4460b8a48e6073f6018ae3b6bf84fba .av-special-heading-tag{\nfont-size:0.8em;\n}\n}\n\n@media only screen and (max-width: 479px){ \n#top #wrap_all .av-special-heading.av-ecs3zt-e4460b8a48e6073f6018ae3b6bf84fba .av-special-heading-tag{\nfont-size:0.8em;\n}\n}\n<\/style>\n<div  class='av-special-heading av-ecs3zt-e4460b8a48e6073f6018ae3b6bf84fba av-special-heading-h2 blockquote modern-quote  avia-builder-el-34  el_before_av_hr  avia-builder-el-first  av-inherit-size'><h2 class='av-special-heading-tag '  itemprop=\"headline\"  >MM Skills&#8230;<\/h2><div class=\"special-heading-border\"><div class=\"special-heading-inner-border\"><\/div><\/div><\/div><br \/>\n\n<style type=\"text\/css\" data-created_by=\"avia_inline_auto\" id=\"style-css-av-cigmx5-cafde52b9005b36735228892b07ef643\">\n#top .hr.av-cigmx5-cafde52b9005b36735228892b07ef643{\nmargin-top:10px;\nmargin-bottom:10px;\n}\n.hr.av-cigmx5-cafde52b9005b36735228892b07ef643 .hr-inner{\nwidth:50px;\nborder-color:#000000;\n}\n<\/style>\n<div  class='hr av-cigmx5-cafde52b9005b36735228892b07ef643 hr-custom  avia-builder-el-35  el_after_av_heading  el_before_av_textblock  hr-left hr-icon-no'><span class='hr-inner inner-border-av-border-fat'><span class=\"hr-inner-style\"><\/span><\/span><\/div><br \/>\n<section  class='av_textblock_section av-anm349-44ee6df2b8fa30b7cfb2873acb07fa1e '   itemscope=\"itemscope\" itemtype=\"https:\/\/schema.org\/CreativeWork\" ><div class='avia_textblock'  itemprop=\"text\" ><p>We use Molecular Mechanics (MM) simulations, mainly Molecular Dynamics simulations to characterize the protein dynamics in absence and in presence of small organic molecules or peptides. Our main effort is on the understanding of the structural dynamics of complex heteromers systems to understand the effect over its activity. With this information, our aim is to design a new bioactive compound determining the hotspots of the active site or design a new therapeutic strategies based on allosteric pockets determining the network communication.<\/p>\n<p>Additionally, we have focused our attention on the folding and aggregation process of small peptides, and the binding of small ligands to PPIs where the use of enhanced sampling techniques, like FEPs, Metadynamics or aMD have been widely used by the group.<\/p>\n<\/div><\/section><br \/>\n\n<style type=\"text\/css\" data-created_by=\"avia_inline_auto\" id=\"style-css-av-9oa0d5-0f7e168404f4a8b33786e331b68e0c4b\">\n.avia-progress-bar-container.av-9oa0d5-0f7e168404f4a8b33786e331b68e0c4b .progress{\nheight:10px;\n}\n<\/style>\n\n<style type=\"text\/css\" data-created_by=\"avia_inline_auto\" id=\"style-css-sub-av-9oa0d5-0f7e168404f4a8b33786e331b68e0c4b\">\n#top .avia-progress-bar-container .avia-progress-bar.av-7lbjax-f0bbd997686f2820d8ffeddb4092fd75 .bar{\nwidth:100%;\n}\n#top .avia-progress-bar-container .avia-progress-bar.av-5776nd-3f25d47da9ae49bc65c3c5c21dd0d3a2 .bar{\nwidth:100%;\n}\n#top .avia-progress-bar-container .avia-progress-bar.av-453fxl-87370ffd54d5b0963736959d8c83f3a7 .bar{\nwidth:90%;\n}\n#top .avia-progress-bar-container .avia-progress-bar.av-1y1py1-f3bc4a36f7c2c1716e93623029a275be .bar{\nwidth:70%;\n}\n#top .avia-progress-bar-container .avia-progress-bar.av-7skt61-b66406f1d158b92aa1da458660c4838b .bar{\nwidth:100%;\n}\n#top .avia-progress-bar-container .avia-progress-bar.av-5yjmgp-71957299feee951bd372ffb15af45f70 .bar{\nwidth:100%;\n}\n#top .avia-progress-bar-container .avia-progress-bar.av-4b0peh-738ffe69f1af924151be6cee319fd90f .bar{\nwidth:90%;\n}\n#top .avia-progress-bar-container .avia-progress-bar.av-2c76zt-a5407ac5641a754fa78a36c6c21d48aa .bar{\nwidth:70%;\n}\n<\/style>\n<div  class='avia-progress-bar-container av-9oa0d5-0f7e168404f4a8b33786e331b68e0c4b av-flat-bar av-animated-bar av-small-bar avia_animate_when_almost_visible  avia-builder-el-37  el_after_av_textblock  avia-builder-el-last '><div class='avia-progress-bar av-7skt61-b66406f1d158b92aa1da458660c4838b icon-bar-no theme-color-bar theme-color-bar icon-bar-no'><div class=\"progressbar-title-wrap\"><div class='progressbar-icon'><span class='progressbar-char' aria-hidden='true' data-av_icon='' data-av_iconfont='entypo-fontello'><\/span><\/div><div class='progressbar-title'>Molecular Dynamics simulations<\/div><\/div><div class=\"progressbar-percent\" data-timer=\"2200\"><span class='av-bar-counter __av-single-number' data-number='100'>0<\/span>%<\/div><div class=\"progress\"><div class=\"bar-outer\"><div class='bar' data-progress='100'><\/div><\/div><\/div><\/div><div class='avia-progress-bar av-5yjmgp-71957299feee951bd372ffb15af45f70 icon-bar-no theme-color-bar theme-color-bar icon-bar-no'><div class=\"progressbar-title-wrap\"><div class='progressbar-icon'><span class='progressbar-char' aria-hidden='true' data-av_icon='' data-av_iconfont='entypo-fontello'><\/span><\/div><div class='progressbar-title'>Drug Design<\/div><\/div><div class=\"progressbar-percent\" data-timer=\"2200\"><span class='av-bar-counter __av-single-number' data-number='100'>0<\/span>%<\/div><div class=\"progress\"><div class=\"bar-outer\"><div class='bar' data-progress='100'><\/div><\/div><\/div><\/div><div class='avia-progress-bar av-4b0peh-738ffe69f1af924151be6cee319fd90f icon-bar-no theme-color-bar theme-color-bar icon-bar-no'><div class=\"progressbar-title-wrap\"><div class='progressbar-icon'><span class='progressbar-char' aria-hidden='true' data-av_icon='' data-av_iconfont='entypo-fontello'><\/span><\/div><div class='progressbar-title'>Enhanced sampling techniques<\/div><\/div><div class=\"progressbar-percent\" data-timer=\"2200\"><span class='av-bar-counter __av-single-number' data-number='90'>0<\/span>%<\/div><div class=\"progress\"><div class=\"bar-outer\"><div class='bar' data-progress='90'><\/div><\/div><\/div><\/div><div class='avia-progress-bar av-2c76zt-a5407ac5641a754fa78a36c6c21d48aa icon-bar-no theme-color-bar theme-color-bar icon-bar-no'><div class=\"progressbar-title-wrap\"><div class='progressbar-icon'><span class='progressbar-char' aria-hidden='true' data-av_icon='' data-av_iconfont='entypo-fontello'><\/span><\/div><div class='progressbar-title'>Allosteric network communication<\/div><\/div><div class=\"progressbar-percent\" data-timer=\"2200\"><span class='av-bar-counter __av-single-number' data-number='70'>0<\/span>%<\/div><div class=\"progress\"><div class=\"bar-outer\"><div class='bar' data-progress='70'><\/div><\/div><\/div><\/div><\/div><\/p><\/div><\/div><!--close column table wrapper. Autoclose: 1 --><\/div><\/div><\/div><!-- close content main div --><\/div><div class='av-extra-border-element border-extra-arrow-down'><div class='av-extra-border-outer'><div class='av-extra-border-inner'><\/div><\/div><\/div><\/div><div id='av_section_6'  class='avia-section av-ml9jtl-930207b4092cd518b762b9e48b30c14c main_color avia-section-default avia-no-border-styling  avia-builder-el-38  el_after_av_section  el_before_av_layout_row  av-desktop-hide av-medium-hide av-small-hide av-mini-hide avia-bg-style-scroll container_wrap sidebar_right'  ><div class='container av-section-cont-open' ><div class='template-page content  av-content-small alpha units'><div class='post-entry post-entry-type-page post-entry-3401'><div class='entry-content-wrapper clearfix'>\n<div  class='togglecontainer av-knah3d-53dde93a9ea5673d30ea34ce463cafc7 av-minimal-toggle  avia-builder-el-39  avia-builder-el-no-sibling  toggle_close_all' >\n<section class='av_toggle_section av-jbpq55-9c0353426edfa74f2555e803dd7d6fb0'  itemscope=\"itemscope\" itemtype=\"https:\/\/schema.org\/CreativeWork\" ><div role=\"tablist\" class=\"single_toggle\" data-tags=\"{Todo} \"  ><p id='toggle-toggle-id-1' data-fake-id='#toggle-id-1' class='toggler  av-title-above '  itemprop=\"headline\"  role='tab' tabindex='0' aria-controls='toggle-id-1' data-slide-speed=\"200\" data-title=\"\u00bfRogamus, igitur, vos et monemus attencius?\" data-title-open=\"\" data-aria_collapsed=\"Click to expand: \u00bfRogamus, igitur, vos et monemus attencius?\" data-aria_expanded=\"Click to collapse: \u00bfRogamus, igitur, vos et monemus attencius?\">\u00bfRogamus, igitur, vos et monemus attencius?<span class=\"toggle_icon\"><span class=\"vert_icon\"><\/span><span class=\"hor_icon\"><\/span><\/span><\/p><div id='toggle-id-1' aria-labelledby='toggle-toggle-id-1' role='region' class='toggle_wrap  av-title-above'  ><div class='toggle_content invers-color '  itemprop=\"text\" ><div>\n<p class=\"Standard\">Et sub ea qua possumus vobis districcione mandamus, quatenus domui Populetensi vel hominibus suis de Avimbodi aut quibuslibet eiusdem bonis malum aliquod vel gravamen non attempetis inferre aut domum illam vel sua aliqua aliquatenus molestare, si de gracia nostra spem aut fiduciam bonam de cetero habere vobis confiditis aut speratis.<\/p>\n<\/div>\n<div><\/div>\n<\/div><\/div><\/div><\/section>\n<section class='av_toggle_section av-i0eu4p-86ef2c69d266b0c96aa0e02e54fb7543'  itemscope=\"itemscope\" itemtype=\"https:\/\/schema.org\/CreativeWork\" ><div role=\"tablist\" class=\"single_toggle\" data-tags=\"{Todo} \"  ><p id='toggle-toggle-id-2' data-fake-id='#toggle-id-2' class='toggler  av-title-above '  itemprop=\"headline\"  role='tab' tabindex='0' aria-controls='toggle-id-2' data-slide-speed=\"200\" data-title=\"\u00bfIn dampno enim illius domus et gravamine gravaremur et moveremur?\" data-title-open=\"\" data-aria_collapsed=\"Click to expand: \u00bfIn dampno enim illius domus et gravamine gravaremur et moveremur?\" data-aria_expanded=\"Click to collapse: \u00bfIn dampno enim illius domus et gravamine gravaremur et moveremur?\">\u00bfIn dampno enim illius domus et gravamine gravaremur et moveremur?<span class=\"toggle_icon\"><span class=\"vert_icon\"><\/span><span class=\"hor_icon\"><\/span><\/span><\/p><div id='toggle-id-2' aria-labelledby='toggle-toggle-id-2' role='region' class='toggle_wrap  av-title-above'  ><div class='toggle_content invers-color '  itemprop=\"text\" ><div class=\"contingut\">Et ofenderemur non modicum, violata nostri firmitate ducatus, sub quo eam modo cum suis omnibus constituimus specialiter et recepimus.<\/div>\n<div><\/div>\n<div class=\"contingut\">Si enim adversus predictam domum habetis nunc aliquod ius querele vel in antea habueritis,nos inde vobis faciemus exhiberi in pace iusticie complementum.<\/div>\n<\/div><\/div><\/div><\/section>\n<section class='av_toggle_section av-g7gnqx-239af1e2848c5282a76dc1962bb6ba35'  itemscope=\"itemscope\" itemtype=\"https:\/\/schema.org\/CreativeWork\" ><div role=\"tablist\" class=\"single_toggle\" data-tags=\"{Todo} \"  ><p id='toggle-toggle-id-3' data-fake-id='#toggle-id-3' class='toggler  av-title-above '  itemprop=\"headline\"  role='tab' tabindex='0' aria-controls='toggle-id-3' data-slide-speed=\"200\" data-title=\"\u00bfQu\u00e9\u202fes ?\" data-title-open=\"\" data-aria_collapsed=\"Click to expand: \u00bfQu\u00e9\u202fes ?\" data-aria_expanded=\"Click to collapse: \u00bfQu\u00e9\u202fes ?\">\u00bfQu\u00e9\u202fes ?<span class=\"toggle_icon\"><span class=\"vert_icon\"><\/span><span class=\"hor_icon\"><\/span><\/span><\/p><div id='toggle-id-3' aria-labelledby='toggle-toggle-id-3' role='region' class='toggle_wrap  av-title-above'  ><div class='toggle_content invers-color '  itemprop=\"text\" ><p>Lorem<\/p>\n<\/div><\/div><\/div><\/section>\n<section class='av_toggle_section av-dqkuuh-7feee0d1c4c704886678425c10a397e9'  itemscope=\"itemscope\" itemtype=\"https:\/\/schema.org\/CreativeWork\" ><div role=\"tablist\" class=\"single_toggle\" data-tags=\"{Todo} \"  ><p id='toggle-toggle-id-4' data-fake-id='#toggle-id-4' class='toggler  av-title-above '  itemprop=\"headline\"  role='tab' tabindex='0' aria-controls='toggle-id-4' data-slide-speed=\"200\" data-title=\"\u00bfQuia vero litere iste non sunt sigillate sigillo nostro?\" data-title-open=\"\" data-aria_collapsed=\"Click to expand: \u00bfQuia vero litere iste non sunt sigillate sigillo nostro?\" data-aria_expanded=\"Click to collapse: \u00bfQuia vero litere iste non sunt sigillate sigillo nostro?\">\u00bfQuia vero litere iste non sunt sigillate sigillo nostro?<span class=\"toggle_icon\"><span class=\"vert_icon\"><\/span><span class=\"hor_icon\"><\/span><\/span><\/p><div id='toggle-id-4' aria-labelledby='toggle-toggle-id-4' role='region' class='toggle_wrap  av-title-above'  ><div class='toggle_content invers-color '  itemprop=\"text\" ><p>Rogamus, igitur, vos et monemus attencius et sub ea qua possumus vobis districcione mandamus, quatenus domui Populetensi vel hominibus suis de Avimbodi aut quibuslibet eiusdem bonis malum aliquod vel gravamen non attempetis inferre aut domum illam vel sua aliqua aliquatenus molestare, si de gracia nostra spem aut fiduciam bonam de cetero habere vobis confiditis aut speratis.<\/p>\n<\/div><\/div><\/div><\/section>\n<\/div>\n<\/p>\n<\/div><\/div><\/div><!-- close content main div --><\/div><\/div><div id='av-layout-grid-1'  class='av-layout-grid-container av-luq9e1-d6f8286be613a092323e10bbd185edb9 entry-content-wrapper main_color av-flex-cells  avia-builder-el-40  el_after_av_section  el_before_av_section  grid-row-not-first av-desktop-hide av-medium-hide av-small-hide av-mini-hide container_wrap sidebar_right'  >\n\n<style type=\"text\/css\" data-created_by=\"avia_inline_auto\" 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