Physical chemistry of the macromolecular complexation. Statistical mechanics of polyelectrolytes and charged soft-nanoparticles

2021–

  • Blanco, P.M.; Madurga, S.; Garces, J.L.; Mas, F.; Dias, Rita S.  Influence of macromolecular crowding on the charge regulation of intrinsically disordered proteins. Soft Matter, 17, 2021, 655-669. https://doi.org/10.1039/D0SM01475C
  • Nedyalkova, M.; Madurga, S.; Simeonov, V.  Combinatorial K-Means Clustering as a Machine Learning Tool Applied to Diabetes Mellitus Type 2. International Journal Of Environmental Research And Public Health, 18, 2021, 1919. https://doi.org/10.3390/ijerph18041919
  • Barazorda-Ccahuana, H.L.uz; Nedyalkova, M.; Mas, F.; Madurga, S. Unveiling the Effect of Low pH on the SARS-CoV-2 Main Protease by Molecular Dynamics Simulations. Polymers, 13, 2021, 3823. https://doi.org/10.3390/polym13213823
  • Narambuena, C.F.; Blanco, P.M.; Rodriguez, A.; Rodriguez, D.E.; Madurga, S.; Garces, J.L.; Mas, F. Non-monotonic behavior of weak-polyelectrolytes adsorption on a cationic surface: A Monte Carlo simulation study. Polymer,  212, 2021, 123170. https://doi.org/10.1016/j.polymer.2020.123170
  • Nedyalkova, M.; Vasighi, M.; Sappati, S.; Kumar, A.; Madurga, S.; Simeonov, V.  Inhibition Ability of Natural Compounds on Receptor-Binding Domain of SARS-CoV2: An In Silico Approach. Pharmaceuticals, 14, 2021, 1328. https://doi.org/10.3390/ph14121328

2016-2020

  • Barazorda-Ccahuana, H.L.; Gomez, B.; Mas, F.; Madurga, S.    Effect of pH on the Supramolecular Structure of Helicobacter pylori Urease by Molecular Dynamics Simulations. Polymers, 12, 2020, 2713. https://dx.doi.org/10.3390%2Fpolym12112713
  • Nedyalkova, M.; Madurga, S.; Ballabio, D.; Robeva, R.; Romanova, J.; Kichev, I.; Elenkova, A.; Simeonov, V.    Diabetes mellitus type 2: Exploratory data analysis based on clinical reading. Open Chemistry, 18, 2020, 3330-3346. https://doi.org/10.1515/chem-2020-0086
  • Nedyalkova, M.; Barazorda-Ccahuana, H.L..; Sarbu, C.; Madurga, S.; Simeonov, V. Fuzzy partitioning of clinical data for DMT2 patients. Journal Of Environmental Science And Health Part A, –Toxic/Hazardous Substances & Environmental Engineering, 55, 2020, 1450-1458. https://doi.org/10.1080/10934529.2020.1809925
  • Blanco, P.M.; Madurga, S.; Narambuena, C.;  Mas, F.; Garces, J.L.    Role of Charge Regulation and Fluctuations in the Conformational and Mechanical Properties of Weak Flexible Polyelectrolytes. Polymers, 11, 2019, 1962.  https://doi.org/10.3390/polym11121962
  • Blanco, P.M.; Madurga, S.; Mas, F.; Garces, J.L. Effect of Charge Regulation and Conformational Equilibria in the Stretching Properties of Weak Polyelectrolytes. Macromolecules, 52, 2019, 8017-8031.  https://doi.org/10.1021/acs.macromol.9b01160
  • Naneva, L.; Nedyalkova, M.; Madurga, S.; Mas, F.; Simeonov, V. Applying Discriminant and Cluster Analyses to Separate Allergenic from Non-allergenic Proteins. Open Chemistry, 17, 2019, 401-407. https://doi.org/10.1515/chem-2019-0045
  • Blanco, P.M.; Madurga, S.; Mas, F.; Garces, J.L. Coupling of Charge Regulation and Conformational Equilibria in Linear Weak Polyelectrolytes: Treatment of Long-Range Interactions via Effective Short-Ranged and pH-Dependent Interaction Parameters. Polymers, 10, 2018, 811.  https://doi.org/10.3390/polym10080811
  • Blanco, P.M.; Garces, J.L.; Madurga, S.; Mas, F.    Macromolecular diffusion in crowded media beyond the hard-sphere model. Soft Matter, 14, 2018, 3105-3114.  https://doi.org/10.1039/C8SM00201K
  • Nedyalkova, M.; Donkova, B.; Romanova, J.; Tzvetkov, G.; Madurga, S.; Simeonov, V.  Iron oxide nanoparticles – In vivo/in vitro biomedical applications and in silico studies. Advances In Colloid And Interface Science, 249, 2017, 192-212.  https://doi.org/10.1016/j.cis.2017.05.003
  • Dimova, D.; Pisov, S.; Panchev, N.; Nedyalkova, M.; Madurga, S.; Proykova, A.  Insight into electric field-induced rupture mechanism of water-in-toluene emulsion films from a model system. Journal Of Chemical Physics, 146, 2017, 194703.            https://doi.org/10.1063/1.4983163
  • Blanco, P.M.; Via, M.; Garcés, J.L.; Madurga, S.; Mas, F. Brownian Dynamics Computational Model of protein Diffusion in Crowded Media with Dextran Macromolecules as Obstacles. Entropy, 19(3), 105, 2017. doi: http://dx.doi.org/10.3390/e19030105
  • Garcés, J.L.; Madurga, S.; Rey-Castro, C.; Mas, F. Dealing with long range interactions in the determination of polyelectrolyte ionization properties. Extension of the transfer matrix formalism to the full range of ionic strengths. Journal of Polymer Science Part B: Polymer Physics, 55(3), 275-284, 2017. doi: http://dx.doi.org/10.1002/polb.24269

 

2011-2015

  • Garcés, J.L.; Madurga, S.; Borkovec, M. 2014. Coupling of conformational and ionizatin equilibria in linear poly(ethylenimine): a study based on site binding/rotational isomeric state (SBRIS) model. Physical Chemistry Chemical Physics, 16(10), 4626-4638. doi: http://dx.doi.org/10.1039/C3CP54211D
  • Nedyalkova, M.; Madurga, S.; Pisov, S.; Pastor, I.; Vilaseca, E.; Mas, F. 2012. Molecular dynamics simulation of the spherical electrical double layer of a soft nanoparticle. Effect of the surface and counterion valence. Journal of Chemical Physics 137: 174701-1. doi: http://dx.doi.org/10.1063/1.4762830
  • Madurga, S.; Rey-Castro, C.; David, C.; Pastor, I.; Garcés, J.L.; Vilaseca, E.; Puy, J.; Mas, F. 2011. A semi-grand canonical Monte Carlo simulation model for ion binding to ionizable surfaces: proton binding of carboxylated latex particles as a case study. Journal of Chemical Physics, 135: 184103-1. doi: http://dx.doi.org/10.1063/1.3658484

2006-2010

  • Calin, D.; Mongin, S.; Rey-Castro, C.; Galceran, J.; Companys, E.; Garcés, J.L.; Salvador, J.; Puy, J.; Cecília, J.; Lodeiro, P.; Mas, F. 2010. Competition effects in cation binding to Humic Acid. Conditional affinity spectra for fixed total metal concentration conditions Geochimica et Cosmochimica Acta , 74: 5216-5227.

  • Garcés, J.L.; C. Rey-Castro; D. Calin; S. Madurga; F. Mas; I. Pastor; J. Puy. 2009. A model-independent link between the macroscopic and microscopic descriptions of multidentate macromolecular binding: relationship between stepwise, intrinsic and microscopic equilibrium constants. Journal of Physical Chemistry B, 113(46):15145-15155.

  • Madurga, S.; J.L Garcés; E. Companys; C. Rey-Castro; J. Salvador; J. Galceran; E. Vilaseca; J. Puy; F. Mas. 2009. Ion binding to polyelectrolytes. Monte Carlo simulations versus classical mean field theories. Theoretical Chemistry Accounts 123(1-2):127-135.

  • Puy, J.; C. Huidobro; D. Calin; C. Rey-Castro; J. Salvador; E. Companys; J.L. Garcés; J. Galceran; J. Cecília; F. Mas. 2009. Conditional Affinity Spectra underlying NICA isotherm. Colloids and Surfaces A-Physicochemical and Engineering Aspects 347:156-166.

  • Rey-Castro, C.; S. Mongin; C. Huidobro; C. David.; J. Salvador; J.L. Garcés; J. Galceran; F. Mas; J. Puy. 2009. Effective Affinity Distribution for the Binding of Metal Ions to a Generic Fulvic Acid in Natural Waters. Environmental Science & Technology 43(19):7184-7191.

  • Puy, J.; J. Galceran; C. Huidobro; E. Companys; N. Samper; J.L. Garcés; F. Mas. 2008. Conditional Affinity Spectra of Pb2+-Humic Acid Complexation from Data Obtained with AGNES. Environmental Science & Technology 42(24):9289-9295.

  • Garcés, J.L.; F. Mas; L. Acerenza; E. Mizraji. 2008. A Hierarchical Approach to Cooperativity in Macromolecular and Self-Assembling Binding Systems. Journal of Biological Physics 34(1-2):213-235. doi: http://dx.doi.org/10.1007/s10867-008-9116-x

  • Calin, D.; E. Companys; J. Galceran; J.L. Garcés; F. Mas; C. Rey-Castro; J. Salvador; J. Puy. 2008. Competitive Cd2+/H+ complexation to polyeacrylic acid described by the stepwise and intrinsic stability constants. Journal of Physical Chemistry B 112(33):10092-10100.

  • Calin, D.; E. Companys; J. Galceran; J.L. Garcés; F. Mas; C. Rey-Castro; J. Salvador; J. Puy. 2007. Competitive ion complexation to polyelectrolytes: determination of the stepwise stability constants. The Ca2+/H+/polyacrylate system. Journal of Physical Chemistry B 111( 35):10421-10430.

  • Companys, E.; J.L. Garcés; J. Salvador; J. Galceran; J. Puy; F. Mas. 2007. Electrostatic and specific proton binding to macromolecular ligands. A general analytical expression for the Donnan volume. Colloids and Surfaces A-Physicochemical and Engineering Aspects 306(1-3):2-13.

  • Madurga, S.; A. Martín-Molina; E. Vilaseca; F. Mas; M. Quesada-Pérez. 2007. Effect of the surface charge discretization on electric double layers. A Monte Carlo simulation study. Journal of Chemical Physics 126(23):234703-234711. doi: http://dx.doi.org/10.1063/1.2741520

  • Garcés, J.L.; Koper, G.J.M.; Borkorec, M. 2006. Ionozation equilibria and conformational transitions in polyprotic molecules and polyelectrolytes. J. Phys. Chem. B, 110:10397-10950. doi: http://dx.doi.org/10.1021/jp060684i

  • Garcés, J.L.; Mas, F.; Puy, J. 2006. Conditional equilibrium constants in multicomponent heterogeneous adsorption. The conditional affinity spectrum. Journal of Chemical Physics 124(4):044710-1-44710-14. doi: http://dx.doi.org/10.1063/1.2162876

2001 – 2005

  • Torrent, M.; J. Puy; E. Companys; J. Salvador; J. Galceran; J.L. Garcés; F. Mas. 2005. Voltammetry of heterogeneous labile metal-macromolecular systems for any ligand-to-metal ratio. Part IV. Binding curve from the polarographic wave. Journal of Electroanalytical Chemistry 577:311-321.

  • Garcés, J.L.; F. Mas; J. Puy. 2004. Affinity distribution functions in multicomponent heterogeneous adsorption. Analytical inversion isotherms to obtain affinity spectra. Journal of Chemical Physics 120:9266-9276. doi: http://dx.doi.org/10.1063/1.1710857

  • Galceran, J.; J. Puy; J. Salvador; J. Cecília; F. Mas; J.L. Garcés. 2003. Lability and mobility effects of ligands under steady-state conditions. Physical Chemistry Chemical Physics 5:5091-5100.

  • Companys, E.; J. Puy; M. Torrent; J. Galceran; J. Salvador; J.L. Garcés; F. Mas. 2003. Binding curve from normalised limiting currents of labile heterogeneous metal-macromolecular systems. Electroanalysis 15:452-459.

  • Puy, J.; M. Torrent; J. Galceran; J. Cecília; J. Salvador; J. Monné; E: Companys; J.L. Garcés; F. Mas. 2002. Voltammetry of heterogeneous labile metal-macromolecular systems for any ligand-to-metal ratio. Part III. Rigourous computation of the binding curve from the normalisez limiting currents. Journal of Electroanalytical Chemistry 530:23-32.

  • Garcés, J.L.; F. Mas; J. Cecília; E. Companys; J. Galceran; J. Salvador; J. Puy. 2002. Complexation isotherms in metal speciation studies at trace concentration levels. Voltammetric techniques in environmental samples. Physical Chemistry Chemical Physics 4:3764-3773.

  • Puy, J.; M. Torrent; J. Galceran; J. Cecília; J. Salvador; J. Monné; E. Companys; J.L. Garcés; F. Mas. 2001. Voltammetry of heterogeneous labile metal-macromolecular systems for any ligand-to-metal ratio. Part II. Obtaining the binding curve from normalised. Journal of Electroanalytical Chemistry 514:83-93.

  • Berbel, F.; J.M. Díaz-Cruz; C. Ariño; M. Esteban; F. Mas; J.L. Garcés; J. Puy. 2001. Voltammetric analysis of heterogeneity in metal ion binding by hunics. Environmental Science & Technology 35:1097-1102.

1996 – 2000

  • Garcés, J.L.; F. Mas; J. Cecília; J. Puy; J. Galceran; J. Salvador. 2000. Voltammetry of heterogeneous labile metal-macromolecular systems for any ligand-to-metal ratio. Part I. Approximate voltammetric expressions for thelimiting current to obtain complexation information. Journal of Electroanalytical Chemistry 484:107-119.

  • Serra, R.; F. Mas; J.M. Díaz-Cruz; C. Ariño; M. Esteban. 2000. Heterogeneity of Cd(II)-macromolecule systems: A potentiometric study. Electroanalysis 12(1):60-65.

  • Garcés, J.L.; F. Mas; J. Puy. 1999. Complexation to macromolecules with a large number of sites. Journal of Chemical Physics 111:2818-2828.

  • Galceran, J.; J. Cecília; J. Salvador; J. Monné; M. Torrent; E. Companys; J. Puy; J.L. Garcés; F. Mas. 1999. Voltammetric currents for any ligand-to-metal concentration ratio in labile metal-macromolecular complexation. Easy computation, analytical properties of the currents and a graphical method to estimate the stabilityconstant. Journal of Electroanalytical Chemistry 472:42-52.

  • Puy, J.; M. Torrent; J. Monné; J. Cecília; J. Galceran; J. Salvador; J.L. Garcés; F. Mas; F. Berbel. 1998. Influence of the adsorption phenomena on the NPP and RPP limiting currents for labile metal-macromolecule systems. Journal of Electroanalytical Chemistry 457:229-246.

  • Garcés, J.L.; F. Mas; J. Puy; J. Galceran; J. Salvador. 1998. Metal-macromlolecule complexation. A thermodynamical approach based on the use of formal species. Journal of the Chemical Society-Faraday Transactions 94:2783-2794.

  • Galceran, J.; J. Salvador; J. Puy; F. Mas; M.D. Giménez; M. Esteban. 1998. Amalgamation effects in Reverse Pulse Polarography at spherical electrodes. Influence on Speciation Measurements. Journal of Electroanalytical Chemistry 442:151-167.

  • Garcés, J.L.; F. Mas; J. Puy. 1998. The application of Maximum Entropy Formalism in the determination of the affinity spectrum in macromolecular complexation. Environmental Science & Technology 32:538-548.

  • Garcés, J.L.; F. Mas; J. Cecília; J. Galceran; J. Salvador; J. Puy. 1996. Speciation measurements of labile metal-macromolecular systems by voltammetric techniques. Analyst 121:1585-1861.

1991 – 1995

  • Galceran, J.; J. Puy; J. Salvador; F. Mas; H.P. van Leeuwen. 1995. “Basis of the voltammetric analysis of labile-homofunctional macromolecule complexation”. Journal of Electroanalytical Chemistry and Interfacial Electrochemistry 391:29-40.

  • Galceran, J.; J. Puy; J. Salvador; J. Cecília; M. Esteban; F. Mas. 1995. Influence of Adsorption on the Calibration Curves. Analytica Chimica Acta 305:273-284.

  • Galceran, J.; D. Reñé; J. Salvador; J. Puy; M. Esteban; F. Mas. 1994. Reverse pulse polarography of labile metal + macromolecule systems with induced reactant adsorption: theoretical analysis and determination of complexation and adsorption parameters. Journal of Electroanalytical Chemistry 375:307-318.

  • Puy, J.; J. Galceran; J. Salvador; J. Cecília; J.M. Díaz; M. Esteban; F. Mas. 1994. Voltammetry of labile metal-macromolecular systems for any ligand-to-metal ratio, including adsorption phenomena. The role of the stability constant. Journal of Electroanalytical Chemistry and Interfacial Electrochemistry 374:223-234. Erratum: Electroanalytical Chemistry and Interfacial Electrochemistry 392:111-112.

  • Puy, J.; J. Salvador; J. Galceran; M. Esteban; J.M. Díaz-Cruz; F. Mas. 1993. Voltammetry of labile metal-complex systems with induced reactant adsorption. Theoretical analysis for any ligand-to-metal ratio. Journal of Electroanalytical Chemistry 360:1-25.

  • Mas, F.; J. Puy; J.M. Díaz-Cruz; M. Esteban; E. Casassas. 1993. Semi-empirical full-wave expression for induced reactant adsorption in normal pulse polarography of labile metal-polyelectrolyte systems. Analytica Chimica Acta 273:297-304.

  • Puy, J.; F. Mas; J.M. Díaz-Cruz; M. Esteban; E. Casassas. 1992. Induced reactant adsorption in metal polyelectrolyte systems: Pulse polarographic study. Analytica Chimica Acta 268:261-274.

  • Puy, J.; F. Mas; J.M. Díaz-Cruz; M. Esteban; E. Casassas. 1992. Induced reactant adsorption in normal pulse polarography of labile metal-polyelectrolyte systems. Part II. Study of current-potential relationship assuming potential-dependent adsorption parameters. Journal of Electroanalytical Chemistry and Interfacial Electrochemistry 328:271- 285.

  • Mas, F.; J. Puy; J.M. Díaz-Cruz; M. Esteban; E. Casassas. 1992. Induced reactant adsorption in normal pulse polarography of labile metal-polyelectrolyte systems. Part I.-Study of current-potential relationship assuming potential-independent adsorption parameters. Journal of Electroanalytical Chemistry and Interfacial Electrochemistry 326:299-316.

  • Casassas, E.; M. Esteban; C. Ariño; J. Puy; F. Mas; J.M. Díaz-Cruz. 1991. Voltamperometría de las interacciones entre iones metálicos y ligandos macromoleculares: revisión crítica. Anales de Quimica 87(5):616-625.