Publications
Group Members
News
Contact us
Software
User login
Username:
*
Password:
*
Request new password
Recent blog posts
Group Seminar and Journal Club 2017 - NEW!
Group Seminar and Journal Club 2016 - NEW!
Group Seminars and Journal Clubs - 2016
Installing PyMol from MacPorts
How to calculate ROC curves
MIPGen
Small Molecule Dihedrals Parametrization
Gaussian 09 and Antechamber12
Organic solvent boxes
Parametrize new ligands for AMBER and CHARMM
more
Home
Publications
List
Filter
Export 5 results:
Tagged
XML
BibTex
Sort by:
Author
Title
[
Type
]
Year
Filters:
Keyword
is
molecular-dynamics
[Clear All Filters]
Journal Article
Camps, P
,
Gomez E
,
Munoz-Torrero D
,
Badia A
,
Clos M V
,
Curutchet C
,
Munoz-Muriedas J
,
Luque FJ
. 2006.
Binding of 13-amidohuprines to acetylcholinesterase: Exploring the ligand-induced conformational change of the Gly117-Gly118 peptide bond in the oxyanion hole
.
Journal of Medicinal Chemistry. 49(23):6833-6840.
Abstract
Tagged
XML
BibTex
Google Scholar
Curutchet, C
,
Novoderezhkin VI
,
Kongsted J
,
Munoz-Losa A
,
van Grondelle R
,
Scholes GD
,
Mennucci B
. 2013.
Energy Flow in the Cryptophyte PE545 Antenna Is Directed by Bilin Pigment Conformation
.
Journal of Physical Chemistry B. 117(16):4263-4273.
Abstract
Tagged
XML
BibTex
Google Scholar
Curutchet, C
,
Kongsted J
,
Munoz-Losa A
,
Hossein-Nejad H
,
Scholes GD
,
Mennucci B
. 2011.
Photosynthetic Light-Harvesting Is Tuned by the Heterogeneous Polarizable Environment of the Protein
.
Journal of the American Chemical Society. 133(9):3078-3084.
Abstract
Tagged
XML
BibTex
Google Scholar
Hernandez, B
,
Curutchet C
,
Colominas C
,
Orozco M
,
Luque FJ
. 2002.
Prediction of conformational free energy differences of solutes in solution: An MC-MST study
.
Molecular Simulation. 28(1-2):153-171.
Abstract
Tagged
XML
BibTex
Google Scholar
Viani, L
,
Curutchet C
,
Mennucci B
. 2013.
Spatial and Electronic Correlations in the PE545 Light-Harvesting Complex
.
Journal of Physical Chemistry Letters. 4(3):372-377.
Abstract
Tagged
XML
BibTex
Google Scholar