Concepedia
Journal of Molecular Structure · 2022 · 22 citations · 36 references
Natural SciencesChemistryMedicinal ChemistryComputational ChemistryDrug DiscoveryOrganic ChemistryAntibacterial AgentsAntibacterial PharmacologyMolecular ModelingAntibiotic DiscoveryAntimicrobial Drug Development
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AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading
Oleg Trott, Arthur J. Olson · Journal of Computational Chemistry · 2009 · 37.1K citations · Full text
Pharmacy, Chemistry, Medicinal Chemistry +17
Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
William L. Jorgensen, David S. Maxwell, Julian Tirado‐Rives · Journal of the American Chemical Society · 1996 · 15.3K citations
Natural Sciences, Chemistry, Physics +17
LigPlot+: Multiple Ligand–Protein Interaction Diagrams for Drug Discovery
Roman A. Laskowski, Mark B. Swindells · Journal of Chemical Information and Modeling · 2011 · 6.5K citations
Life Sciences, Bioinformatics, Medicinal Chemistry +17
Remarks on ‘‘Constant-temperature molecular dynamics with momentum conservation’’
Glenn Martyna · Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics · 1994 · 157 citations
Natural Sciences, Physics, Computational Physics +12
Constant pressure-constant temperature molecular dynamics: a correct constrained <i>NPT</i> ensemble using the molecular virial
Galina Kalibaeva, Mauro Ferrario, Giovanni Ciccotti · Molecular Physics · 2003 · 153 citations · Full text
Natural Sciences, Chemistry, Physics +15