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The Journal of Physical Chemistry Letters|March 24, 2021
One Plus One Makes Three: Triangular Coupling of Correlated Amino Acid MutationsMartin Werner, Vytautas Gapsys, Bert L de GrootJournal of Chemical Information and Modeling|October 30, 2025
Evaluation of the ABCG2 Charge Model in Protein-Ligand Binding Free-Energy CalculationsSudarshan Behera, Vytautas Gapsys, Bert L de GrootACS Central Science|January 17, 2019
Accurate Estimation of Ligand Binding Affinity Changes upon Protein MutationMatteo Aldeghi, Vytautas Gapsys, Bert L de GrootACS Central Science|September 5, 2019
Predicting Kinase Inhibitor Resistance: Physics-Based and Data-Driven ApproachesMatteo Aldeghi, Vytautas Gapsys, Bert L de GrootJournal of Molecular Biology|February 14, 2012
Driving forces and structural determinants of steric zipper peptide oligomer formation elucidated by atomistic simulationsDirk Matthes, Vytautas Gapsys, Bert L de GrootMethods in Molecular Biology (Clifton, N.J.)|October 10, 2018
Accurate Calculation of Free Energy Changes upon Amino Acid MutationMatteo Aldeghi, Bert L de Groot, Vytautas GapsysCommunications Biology|May 9, 2025
Viral fusion proteins of classes II and III recognize and reorganize complex biological membranesChetan S Poojari, Tobias Bommer, Jochen S HubJournal of Chemical Theory and Computation|January 7, 2026
BindFlow: A Free, User-Friendly Pipeline for Absolute Binding Free Energy Calculations Using Free Energy Perturbation or MM(PB/GB)SAAlejandro Martínez León, Lucas Andersen, Jochen S HubChemistry and Physics of Lipids|April 6, 2019
Steroid-steroid interactions in biological membranes: Cholesterol and cortisoneAdree Khondker, Jochen S Hub, Maikel C RheinstädterPNAS Nexus|March 6, 2025
How pore formation in complex biological membranes is governed by lipid composition, mechanics, and lateral sortingLeonhard J Starke, Christoph Allolio, Jochen S HubPageof 28