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Journal of Molecular Recognition : JMR|February 13, 2010
Calculation of the standard binding free energy of sparsomycin to the ribosomal peptidyl-transferase P-site using molecular dynamics simulations with restraining potentialsXiaoxia Ge, Benoît RouxProceedings of the National Academy of Sciences of the United States of America|July 3, 2003
A microscopic view of ion conduction through the K+ channelSimon Bernèche, Benoît RouxJournal of Chemical Theory and Computation|November 14, 2013
AUTOMATED FORCE FIELD PARAMETERIZATION FOR NON-POLARIZABLE AND POLARIZABLE ATOMIC MODELS BASED ON AB INITIO TARGET DATALei Huang, Benoît RouxJournal of Molecular Biology|October 10, 2013
Locking the active conformation of c-Src kinase through the phosphorylation of the activation loopYilin Meng, Benoît RouxJournal of Chemical Theory and Computation|August 23, 2011
Free Energy Perturbation Hamiltonian Replica-Exchange Molecular Dynamics (FEP/H-REMD) for Absolute Ligand Binding Free Energy CalculationsWei Jiang, Benoît RouxBiophysical Journal|March 6, 2012
Determination of membrane-insertion free energies by molecular dynamics simulationsJames Gumbart, Benoît RouxJournal of Chemical Theory and Computation|November 18, 2015
Efficient Determination of Free Energy Landscapes in Multiple Dimensions from Biased Umbrella Sampling Simulations Using Linear RegressionYilin Meng, Benoît RouxProteins|September 4, 2008
Binding specificity of SH2 domains: insight from free energy simulationsWenxun Gan, Benoît RouxThe Journal of Chemical Physics|September 22, 2014
Efficient hybrid non-equilibrium molecular dynamics--Monte Carlo simulations with symmetric momentum reversalYunjie Chen, Benoît RouxThe Journal of Chemical Physics|March 26, 2008
Computation of binding free energy with molecular dynamics and grand canonical Monte Carlo simulationsYuqing Deng, Benoît RouxPageof 33