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Methods in Enzymology|November 21, 2022
Predicting solution scattering patterns with explicit-solvent molecular simulationsLeonie Chatzimagas, Jochen S HubMethods in Enzymology|January 14, 2023
Structure and ensemble refinement against SAXS data: Combining MD simulations with Bayesian inference or with the maximum entropy principleLeonie Chatzimagas, Jochen S HubPhysical Review Letters|October 13, 2023
Molecular Simulations of Liquid Jet Explosions and Shock Waves Induced by X-Ray Free-Electron LasersLeonie Chatzimagas, Jochen S HubJournal of Molecular Biology|July 1, 2022
Solution Structural Studies of Pre-amyloid Oligomer States of the Biofilm Protein AapAlexander E Yarawsky, Jesse B Hopkins, Leonie Chatzimagas, et al.Journal of Chemical Theory and Computation|January 11, 2021
Joint Reaction Coordinate for Computing the Free-Energy Landscape of Pore Nucleation and Pore Expansion in Lipid MembranesJochen S HubCurrent Opinion in Structural Biology|November 25, 2017
Interpreting solution X-ray scattering data using molecular simulationsJochen S HubJournal of Chemical Theory and Computation|June 3, 2016
Simulations of Pore Formation in Lipid Membranes: Reaction Coordinates, Convergence, Hysteresis, and Finite-Size EffectsNeha Awasthi, Jochen S HubJournal of Chemical Information and Modeling|August 10, 2023
Converging PMF Calculations of Antibiotic Permeation across an Outer Membrane Porin with Subkilocalorie per Mole AccuracyJeremy Lapierre, Jochen S HubScientific Reports|October 29, 2020
An allosteric interaction controls the activation mechanism of SHP2 tyrosine phosphataseMassimiliano Anselmi, Jochen S HubPlos Computational Biology|October 19, 2017
Bayesian refinement of protein structures and ensembles against SAXS data using molecular dynamicsRoman Shevchuk, Jochen S HubPageof 10