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Proceedings of the National Academy of Sciences of the United States of America|August 30, 2008
Replica exchange simulations of transient encounter complexes in protein-protein associationYoung C Kim, Chun Tang, G Marius Clore, et al.Journal of Chemical Theory and Computation|December 14, 2020
Simulation of FUS Protein Condensates with an Adapted Coarse-Grained ModelZakarya Benayad, Sören von Bülow, Lukas S Stelzl, et al.The Journal of Chemical Physics|October 22, 2020
MDBenchmark: A toolkit to optimize the performance of molecular dynamics simulationsMichael Gecht, Marc Siggel, Max Linke, et al.Chemical Communications (Cambridge, England)|September 29, 2018
Analysis and engineering of substrate shuttling by the acyl carrier protein (ACP) in fatty acid synthases (FASs)Emanuele Rossini, Jan Gajewski, Maja Klaus, et al.Journal of Computational Chemistry|May 23, 2009
Artificial reaction coordinate "tunneling" in free-energy calculations: the catalytic reaction of RNase HEdina Rosta, H Lee Woodcock, Bernard R Brooks, et al.Physical Review Letters|June 4, 2008
Layering and position-dependent diffusive dynamics of confined fluidsJeetain Mittal, Thomas M Truskett, Jeffrey R Errington, et al.Molecular Cell|October 29, 2021
Structural basis of polyamine transport by human ATP13A2 (PARK9)Sue Im Sim, Sören von Bülow, Gerhard Hummer, et al.Structure (London, England : 1993)|February 26, 2019
Structure of Outward-Facing PglK and Molecular Dynamics of Lipid-Linked Oligosaccharide Recognition and TranslocationCamilo Perez, Ahmad Reza Mehdipour, Gerhard Hummer, et al.The Journal of Physical Chemistry. B|February 7, 2008
Pulling direction as a reaction coordinate for the mechanical unfolding of single moleculesRobert B Best, Emanuele Paci, Gerhard Hummer, et al.The Journal of Chemical Physics|November 8, 2022
TriMem: A parallelized hybrid Monte Carlo software for efficient simulations of lipid membranesMarc Siggel, Sebastian Kehl, Klaus Reuter, et al.Pageof 59