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Angewandte Chemie (International Ed. in English)|June 6, 2009
The thermodynamic influence of trapped water molecules on a protein-ligand interactionChristian M Stegmann, Daniel Seeliger, George M Sheldrick, et al.Chemical Science|June 4, 2021
Large scale relative protein ligand binding affinities using non-equilibrium alchemyVytautas Gapsys, Laura Pérez-Benito, Matteo Aldeghi, et al.ACS Chemical Biology|November 2, 2012
Discovery of novel human aquaporin-1 blockersDaniel Seeliger, Cinta Zapater, Dawid Krenc, et al.Methods in Molecular Biology (Clifton, N.J.)|May 1, 2008
Normal modes and essential dynamicsSteven Hayward, Bert L de GrootEuropean Biophysics Journal : EBJ|December 23, 2020
Lipid-protein forces predict conformational changes in a mechanosensitive channelCsaba Daday, Bert L de GrootJournal of Chemical Theory and Computation|November 11, 2017
Alchemical Free Energy Calculations for Nucleotide Mutations in Protein-DNA ComplexesVytautas Gapsys, Bert L de GrootCurrent Opinion in Structural Biology|April 20, 2005
The dynamics and energetics of water permeation and proton exclusion in aquaporinsBert L de Groot, Helmut GrubmüllerBiophysical Journal|July 22, 2009
Secondary structure propensities in peptide folding simulations: a systematic comparison of molecular mechanics interaction schemesDirk Matthes, Bert L de GrootElife|June 21, 2019
Comment on 'Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size'Vytautas Gapsys, Bert L de GrootBiophysical Journal|January 22, 2013
Optimal superpositioning of flexible molecule ensemblesVytautas Gapsys, Bert L de GrootPageof 22