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Proteins|August 31, 2006
How inaccuracies in protein structure models affect estimates of protein-ligand interactions: computational analysis of HIV-I protease inhibitor bindingHolmfridur B Thorsteinsdottir, Torsten Schwede, Vincent Zoete, et al.
Physical Chemistry Chemical Physics : PCCP|August 9, 2008
Solvent structures of mixed water/acetonitrile mixtures at chromatographic interfaces from computer simulationsJörg Braun, Antony Fouqueau, Raymond J Bemish, et al.
The Journal of Physical Chemistry. A|July 13, 2006
Theoretical study of the human DNA repair protein HOGG1 activityPatric Schyman, Jonas Danielsson, Miroslav Pinak, et al.
Nanomedicine (London, England)|August 25, 2007
Insulin: a model system for nanomedicine?Manuela Koch, Franziska F-F Schmid, Vincent Zoete, et al.
Digital Discovery|February 17, 2023
Neural network potentials for chemistry: concepts, applications and prospectsSilvan Käser, Luis Itza Vazquez-Salazar, Markus Meuwly, et al.
The Journal of Physical Chemistry. B|December 15, 2015
Inner-Shell Water Rearrangement Following Photoexcitation of Tris(2,2'-bipyridine)iron(II)Akshaya K Das, R V Solomon, Franziska Hofmann, et al.
The Journal of Chemical Physics|May 10, 2008
A constant entropy increase model for the selection of parallel tempering ensemblesDubravko Sabo, Markus Meuwly, David L Freeman, et al.
The Journal of Physical Chemistry. A|April 21, 2015
Infrared and Near-Infrared Spectroscopy of Acetylacetone and HexafluoroacetylacetoneDaryl L Howard, Henrik G Kjaergaard, Jing Huang, et al.
The Journal of Physical Chemistry. B|January 13, 2015
Vibrational relaxation and energy migration of N-methylacetamide in water: the role of nonbonded interactionsPierre-André Cazade, Florent Hédin, Zhen-Hao Xu, et al.
Physical Chemistry Chemical Physics : PCCP|November 16, 2013
Kinetic isotope effect in malonaldehyde determined from path integral Monte Carlo simulationsJing Huang, Marcin Buchowiecki, Tibor Nagy, et al.
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