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Journal 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 GohlkeThe 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 GrothProteins|September 18, 2010
Large-scale comparison of protein essential dynamics from molecular dynamics simulations and coarse-grained normal mode analysesAqeel Ahmed, Saskia Villinger, Holger GohlkeJournal of Molecular Biology|November 11, 2003
Ligand-supported homology modelling of protein binding-sites using knowledge-based potentialsAndreas Evers, Holger Gohlke, Gerhard KlebeJournal of Biotechnology|December 27, 2011
Structure-based computational analysis of protein binding sites for function and druggability predictionBritta Nisius, Fan Sha, Holger GohlkeCurrent Opinion in Biotechnology|December 4, 2025
Deep learning and generative artificial intelligence methods in enzyme and cell engineeringSteffen Docter, Benoit David, Holger GohlkeMolecular Informatics|August 2, 2016
From Hansch-Fujita Analysis to AFMoC: A Road to Structure-Based QSARChristoph G W Gertzen, Holger GohlkeJournal of Chemical Information and Modeling|October 26, 2007
Consensus adaptation of fields for molecular comparison (AFMoC) models incorporate ligand and receptor conformational variability into tailor-made scoring functionsBenjamin Breu, Katrin Silber, Holger GohlkePageof 28