海量图书期刊资源,随时随地畅享阅读乐趣
On the application of simple explicit water models to the simulations of biomoleculesGuimarães, Cristiano Ruch Werneck; Barreiro, Gabriela; Oliveira, César Augusto Fernandes de; Alencastro, Ricardo Bicca de · Brazilian Journal of Physics · 2004
Investigation of the induced-fit mechanism and catalytic activity of the human cytomegalovirus protease homodimer via molecular dynamics simulationsCésar Augusto Fernandes de Oliveira; Cristiano Ruch Werneck Guimarães; Gabriela Barreiro; Ricardo Bicca de Alencastro · 2003
Gaussian Expansions of OrbitalsMcKemmish, Laura K.; Gill, Peter M. W. · Journal of Chemical Theory and Computation · 2012
Free Energy Guided SamplingZhou, Ting; Caflisch, Amedeo · Journal of Chemical Theory and Computation · 2012
On Reaction Coordinate OptimalityKrivov, Sergei V. · Journal of Chemical Theory and Computation · 2013
Metadynamics with Adaptive GaussiansBranduardi, Davide; Bussi, Giovanni; Parrinello, Michele · Journal of Chemical Theory and Computation · 2012
Symmetry Conservation in Fukui FunctionsFlores-Moreno, Roberto · Journal of Chemical Theory and Computation · 2010
Transient Polymorphism in NaClGiberti, Federico; Tribello, Gareth A.; Parrinello, Michele · Journal of Chemical Theory and Computation · 2013
Developments in Theoretical ChemistryMcCoy, Anne B.; Scuseria, Gustavo E. · Journal of Chemical Theory and Computation · 2014
Connecting Pauling and Mulliken ElectronegativitiesHerrick, David R. · Journal of Chemical Theory and Computation · 2005