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Journal of Computational Chemistry|December 4, 2003
Converging free energy estimates: MM-PB(GB)SA studies on the protein-protein complex Ras-RafHolger Gohlke, David A CaseJournal of Chemical Information and Modeling|May 24, 2019
PACKMOL-Memgen: A Simple-To-Use, Generalized Workflow for Membrane-Protein-Lipid-Bilayer System BuildingStephan Schott-Verdugo, Holger GohlkeNucleic Acids Research|June 1, 2010
DrugScorePPI webserver: fast and accurate in silico alanine scanning for scoring protein-protein interactionsDennis M Krüger, Holger GohlkeJournal of Chemical Information and Modeling|October 12, 2017
Tertiary Interactions in the Unbound Guanine-Sensing Riboswitch Focus Functional Conformational Variability on the Binding SiteChristian A Hanke, Holger GohlkeMethods in Enzymology|March 2, 2015
Force field dependence of riboswitch dynamicsChristian A Hanke, Holger GohlkeJournal of Chemical Information and Modeling|March 18, 2026
Chat-Driven Computational (Bio)chemistry: Using LLM Agents to Accelerate Bio- and ChemoinformaticsStephan Schott-Verdugo, Holger GohlkeJournal of Chemical Information and Modeling|December 23, 2017
Mol2vec: Unsupervised Machine Learning Approach with Chemical IntuitionSabrina Jaeger, Simone Fulle, Samo TurkThe Journal of Biological Chemistry|September 4, 2012
Resolving the negative potential side (n-side) water-accessible proton pathway of F-type ATP synthase by molecular dynamics simulationsHolger Gohlke, Daniel Schlieper, Georg GrothChemmedchem|May 26, 2017
Kinome-Wide Profiling Prediction of Small MoleculesFrieda A Sorgenfrei, Simone Fulle, Benjamin MergetProteins|September 18, 2010
Large-scale comparison of protein essential dynamics from molecular dynamics simulations and coarse-grained normal mode analysesAqeel Ahmed, Saskia Villinger, Holger GohlkePageof 30