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F Javier Luque

Showing results (61-70 of 215) with videos related to

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Journal of Computational Chemistry|July 31, 2015
Transferability and additivity of dihedral parameters in polarizable and nonpolarizable empirical force fieldsMarie Zgarbová, Andreana M Rosnik, F Javier Luque, et al.
Journal of Computer-Aided Molecular Design|July 10, 2021
Prediction of n-octanol/water partition coefficients and acidity constants (pK<sub>a</sub>) in the SAMPL7 blind challenge with the IEFPCM-MST modelAntonio Viayna, Silvana Pinheiro, Carles Curutchet, et al.
The Journal of Organic Chemistry|June 7, 2003
Molecular dynamics study of 2rotaxanes: influence of solvation and cation on co-conformationXavier Fradera, Manuel Márquez, Bradley D Smith, et al.
The Journal of Physical Chemistry. A|January 13, 2006
Benzoderivatives of nucleic acid bases as modified DNA building blocksOscar Huertas, José Ramón Blas, Ignacio Soteras, et al.
Physical Chemistry Chemical Physics : PCCP|June 5, 2013
Ligand migration through hemeprotein cavities: insights from laser flash photolysis and molecular dynamics simulationsStefania Abbruzzetti, Francesca Spyrakis, Axel Bidon-Chanal, et al.
Journal of the American Chemical Society|May 10, 2007
Dynamical regulation of ligand migration by a gate-opening molecular switch in truncated hemoglobin-N from Mycobacterium tuberculosisAxel Bidon-Chanal, Marcelo A Martí, Darío A Estrin, et al.
The Journal of Physical Chemistry. B|July 21, 2006
MST continuum study of the hydration free energies of monovalent ionic speciesCarles Curutchet, Axel Bidon-Chanal, Ignaci Soteras, et al.
Journal of Chemical Information and Modeling|May 5, 2020
Assessing the Performance of Mixed Strategies To Combine Lipophilic Molecular Similarity and Docking in Virtual ScreeningJavier Vazquez, Alessandro Deplano, Albert Herrero, et al.
The Journal of Physical Chemistry. B|April 23, 2013
Assessing the accuracy and performance of implicit solvent models for drug molecules: conformational ensemble approachesMichal Kolář, Jindřich Fanfrlík, Martin Lepšík, et al.
Journal of the American Chemical Society|October 24, 2002
Theoretical study of anion binding to calix[4]pyrrole: the effects of solvent, fluorine substitution, cosolute, and water tracesJ Ramón Blas, Manuel Márquez, Jonathan L Sessler, et al.
Pageof 22

Showing results (61-70 of 215) with videos related to

Sort By:
Pageof 22
Journal of Computational Chemistry|July 31, 2015
Transferability and additivity of dihedral parameters in polarizable and nonpolarizable empirical force fieldsMarie Zgarbová, Andreana M Rosnik, F Javier Luque, et al.
Journal of Computer-Aided Molecular Design|July 10, 2021
Prediction of n-octanol/water partition coefficients and acidity constants (pK<sub>a</sub>) in the SAMPL7 blind challenge with the IEFPCM-MST modelAntonio Viayna, Silvana Pinheiro, Carles Curutchet, et al.
The Journal of Organic Chemistry|June 7, 2003
Molecular dynamics study of 2rotaxanes: influence of solvation and cation on co-conformationXavier Fradera, Manuel Márquez, Bradley D Smith, et al.
The Journal of Physical Chemistry. A|January 13, 2006
Benzoderivatives of nucleic acid bases as modified DNA building blocksOscar Huertas, José Ramón Blas, Ignacio Soteras, et al.
Physical Chemistry Chemical Physics : PCCP|June 5, 2013
Ligand migration through hemeprotein cavities: insights from laser flash photolysis and molecular dynamics simulationsStefania Abbruzzetti, Francesca Spyrakis, Axel Bidon-Chanal, et al.
Journal of the American Chemical Society|May 10, 2007
Dynamical regulation of ligand migration by a gate-opening molecular switch in truncated hemoglobin-N from Mycobacterium tuberculosisAxel Bidon-Chanal, Marcelo A Martí, Darío A Estrin, et al.
The Journal of Physical Chemistry. B|July 21, 2006
MST continuum study of the hydration free energies of monovalent ionic speciesCarles Curutchet, Axel Bidon-Chanal, Ignaci Soteras, et al.
Journal of Chemical Information and Modeling|May 5, 2020
Assessing the Performance of Mixed Strategies To Combine Lipophilic Molecular Similarity and Docking in Virtual ScreeningJavier Vazquez, Alessandro Deplano, Albert Herrero, et al.
The Journal of Physical Chemistry. B|April 23, 2013
Assessing the accuracy and performance of implicit solvent models for drug molecules: conformational ensemble approachesMichal Kolář, Jindřich Fanfrlík, Martin Lepšík, et al.
Journal of the American Chemical Society|October 24, 2002
Theoretical study of anion binding to calix[4]pyrrole: the effects of solvent, fluorine substitution, cosolute, and water tracesJ Ramón Blas, Manuel Márquez, Jonathan L Sessler, et al.
Pageof 22