Molecular Diversity · 2021 · 10 citations · 26 references
PharmacyMedicinal ChemistryPharmacologyComputational Medicinal ChemistryDrug DiscoveryPharmacophore ModelingAllosteric Drug DesignAllosteric RecognitionComputational Drug DiscoveryHit DiscoveryMolecular DockingProtein-ligand DockingAllosteric ActivationAllosteric DockingAllosteric Drug DiscoveryAllosteric Kinase InhibitorsAllosteric Ligand DiscoveryAllosteric Site ModelingAllosteric Site Pharmacophore ModelingComputational Allosteric Modeling
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VMD: Visual molecular dynamics
William Humphrey, Andrew Dalke, Klaus Schulten · Journal of Molecular Graphics · 1996 · 66.6K citations
Development and testing of a general amber force field
Junmei Wang, Romain M. Wolf, James W. Caldwell et al. · Journal of Computational Chemistry · 2004 · 19.6K citations
Function minimization by conjugate gradients
R. Fletcher · The Computer Journal · 1964 · 4.9K citations · Full text