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Journal of Computer-Aided Molecular Design|July 10, 2021
Prediction of n-octanol/water partition coefficients and acidity constants (pKa) in the SAMPL7 blind challenge with the IEFPCM-MST modelAntonio Viayna, Silvana Pinheiro, Carles Curutchet, 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 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.Journal of the American Chemical Society|August 18, 2009
Unique tautomeric and recognition properties of thioketothymines?Ignacio Faustino, Anna Aviño, Ivan Marchán, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|January 21, 2006
Nature of base stacking: reference quantum-chemical stacking energies in ten unique B-DNA base-pair stepsJirí Sponer, Petr Jurecka, Ivan Marchan, 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.Chemistry (Weinheim an Der Bergstrasse, Germany)|June 25, 2005
Are the hydrogen bonds of RNA (AU) stronger than those of DNA (AT)? A quantum mechanics studyAlberto Pérez, Jiri Sponer, Petr Jurecka, et al.Journal of Chemical Theory and Computation|September 28, 2011
Polarizable intermolecular potentials for water and benzene interacting with halide and metal ionsFabien Archambault, Christophe Chipot, Ignacio Soteras, et al.Pageof 28