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Journal of Chemical Theory and Computation|December 1, 2015
Starting-Condition Dependence of Order Parameters Derived from Molecular Dynamics SimulationsSamuel Genheden, Carl Diehl, Mikael Akke, et al.Journal of Biomolecular NMR|July 31, 2009
Conformational entropy changes upon lactose binding to the carbohydrate recognition domain of galectin-3Carl Diehl, Samuel Genheden, Kristofer Modig, et al.Journal of Chemical Theory and Computation|November 19, 2015
Conformational Entropies and Order Parameters: Convergence, Reproducibility, and TransferabilitySamuel Genheden, Mikael Akke, Ulf RydeJournal of the American Chemical Society|September 30, 2010
Protein flexibility and conformational entropy in ligand design targeting the carbohydrate recognition domain of galectin-3Carl Diehl, Olof Engström, Tamara Delaine, et al.Expert Opinion on Drug Discovery|April 4, 2015
The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinitiesSamuel Genheden, Ulf RydeJournal of Computational Chemistry|December 7, 2010
A comparison of different initialization protocols to obtain statistically independent molecular dynamics simulationsSamuel Genheden, Ulf RydeJournal of Chemical Theory and Computation|November 25, 2015
Improving the Efficiency of Protein-Ligand Binding Free-Energy Calculations by System TruncationSamuel Genheden, Ulf RydeJournal of Computational Chemistry|July 15, 2009
How to obtain statistically converged MM/GBSA resultsSamuel Genheden, Ulf RydePhysical Chemistry Chemical Physics : PCCP|May 23, 2012
Will molecular dynamics simulations of proteins ever reach equilibrium?Samuel Genheden, Ulf RydeProteins|January 26, 2012
Comparison of end-point continuum-solvation methods for the calculation of protein-ligand binding free energiesSamuel Genheden, Ulf RydePageof 37