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Journal of Chemical Information and Modeling|September 30, 2022
Ligand Unbinding Pathway and Mechanism Analysis Assisted by Machine Learning and Graph MethodsSimon Bray, Victor Tänzel, Steffen WolfJournal of Chemical Theory and Computation|June 12, 2024
Learning Protein-Ligand Unbinding Pathways via Single-Parameter Community DetectionVictor Tänzel, Miriam Jäger, Steffen WolfThe Journal of Chemical Physics|April 9, 2025
Trust the force, but pull wisely: Structural insights into non-equilibrium response forces from pulling MD simulationsFabian Koch, Miriam Jäger, Victor Tänzel, et al.Nature Communications|June 12, 2020
Multisecond ligand dissociation dynamics from atomistic simulationsSteffen Wolf, Benjamin Lickert, Simon Bray, et al.The Journal of Chemical Physics|April 1, 2026
Relevance of aggregate anisotropy in sheared suspensions of carbon blackVictor Tänzel, Fabian Coupette, Marisol Ripoll, et al.Journal of Chemical Information and Modeling|May 3, 2023
Predicting Protein-Ligand Binding and Unbinding Kinetics with Biased MD Simulations and Coarse-Graining of Dynamics: Current State and ChallengesSteffen WolfThe Journal of Physical Chemistry. B|October 8, 2025
More Sophisticated Is Not Always Better: A Comparison of Similarity Measures for Unsupervised Learning of Pathways in Biomolecular SimulationsMiriam Jäger, Steffen WolfJournal of Chemical Theory and Computation|November 9, 2018
Targeted Molecular Dynamics Calculations of Free Energy Profiles Using a Nonequilibrium Friction CorrectionSteffen Wolf, Gerhard StockPlos One|April 17, 2015
Sequence, structure and ligand binding evolution of rhodopsin-like G protein-coupled receptors: a crystal structure-based phylogenetic analysisSteffen Wolf, Stefan GrünewaldThe Journal of Chemical Physics|June 3, 2019
Principal component analysis of nonequilibrium molecular dynamics simulationsMatthias Post, Steffen Wolf, Gerhard StockPageof 8