Journal of Molecular Structure · 2024 · 65 citations · 49 references
PharmacyMedicinal ChemistryPharmacologyComputational ChemistryDrug DesignDrug DiscoveryComputational Drug DiscoveryEnzyme InhibitionLigand BindingLigand-based DesignMolecular DockingMolecular ModelingDocking-based Drug DesignEnzyme Inhibitor DiscoveryMolecular Docking AnalysisMolecular Docking Of InhibitorsMolecular Docking Software DevelopmentMolecular Property-based DesignMolecular Simulation AlgorithmsMolecular Simulation Analysis
49
Canonical sampling through velocity rescaling
Giovanni Bussi, Davide Donadio, Michele Parrinello · The Journal of Chemical Physics · 2007 · 18.4K citations · Full text
Natural Sciences, Chemistry, Physics +17