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Biophysical Journal|May 6, 2009
Force field bias in protein folding simulationsPeter L Freddolino, Sanghyun Park, Benoît Roux, et al.Nature Communications|March 4, 2014
Activation pathway of Src kinase reveals intermediate states as targets for drug designDiwakar Shukla, Yilin Meng, Benoît Roux, et al.Journal of the American Chemical Society|September 23, 2014
Computational study of Gleevec and G6G reveals molecular determinants of kinase inhibitor selectivityYen-Lin Lin, Yilin Meng, Lei Huang, et al.The Journal of Chemical Physics|September 23, 2020
Statistical mechanics of polarizable force fields based on classical Drude oscillators with dynamical propagation by the dual-thermostat extended LagrangianChetan Rupakheti, Guillaume Lamoureux, Alexander D MacKerell, et al.Proceedings of the National Academy of Sciences of the United States of America|August 3, 2016
Transition path theory analysis of c-Src kinase activationYilin Meng, Diwakar Shukla, Vijay S Pande, et al.Journal of Chemical Theory and Computation|September 10, 2025
Development of Coarse-Grained Lipid Force Fields Based on a Graph Neural NetworkZhenyu Liao, Ting Si, Tairan Wang, et al.Journal of Computational Chemistry|April 30, 2003
OPEP: a tool for the optimal partitioning of electric propertiesJános G Angyán, Christophe Chipot, François Dehez, et al.Journal of the American Chemical Society|July 28, 2011
Oligomerization state of photosynthetic core complexes is correlated with the dimerization affinity of a transmembrane helixJen Hsin, Loren M LaPointe, Alla Kazy, et al.Journal of Chemical Information and Modeling|February 7, 2018
BFEE: A User-Friendly Graphical Interface Facilitating Absolute Binding Free-Energy CalculationsHaohao Fu, James C Gumbart, Haochuan Chen, 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 59