Validation of Molecular Simulation: An Overview of Issues.

van Gunsteren, Wilfred F; Daura, Xavier; Hansen, Niels; Mark, Alan E; Oostenbrink, Chris; Riniker, Sereina; Smith, Lorna J.

Afiliação

van Gunsteren WF; Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH, 8093, Zurich, Switzerland.
Daura X; Institute of Biotechnology and Biomedicine, Universitat Autonoma de Barcelona, UAB, 08193, Barcelona, Spain.
Hansen N; Catalan Institution for Research and Advanced Studies, ICREA, 08010, Barcelona, Spain.
Mark AE; Institute of Thermodynamics and Thermal Process Engineering, University of Stuttgart, Pfaffenwaldring 9, 70569, Stuttgart, Germany.
Oostenbrink C; School of Chemistry and Molecular Biosciences, University of Queensland, St. Lucia, QLD 4072, Australia.
Riniker S; Institute of Molecular Modeling and Simulation, University of Natural Resources and Life Sciences, Vienna, Austria.
Smith LJ; Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH, 8093, Zurich, Switzerland.

Angew Chem Int Ed Engl ; 57(4): 884-902, 2018 01 22.

Article em En | MEDLINE | ID: mdl-28682472