Concepedia
European Journal of Medicinal Chemistry · 2010 · 82 citations · 53 references
Natural SciencesChemistryPhysicsComputational ChemistryScientific ComputingElectric PotentialElectrostatic Interactions In BiomoleculesElectrostatics In BiomoleculesInteratomic PotentialsElectronic Property PredictionElectrostatic Potential CalculationsScreened Coulomb Potential
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Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model
Michael J. S. Dewar, Eve G. Zoebisch, Eamonn F. Healy et al. · Journal of the American Chemical Society · 1985 · 13.1K citations
Natural Sciences, Chemistry, Physics +10
Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94
Thomas A. Halgren · Journal of Computational Chemistry · 1996 · 5.3K citations
Natural Sciences, Biophysics, Computational Chemistry +12
<i>PRODRG</i>: a tool for high-throughput crystallography of protein–ligand complexes
Alexander W. Schüttelkopf, Daan M. F. van Aalten · Acta Crystallographica Section D Biological Crystallography · 2004 · 4.8K citations · Full text
Life Sciences, Medicinal Chemistry, Computational Chemistry +16
Iterative partial equalization of orbital electronegativity—a rapid access to atomic charges
Johann Gasteiger, Mario Marsili · Tetrahedron · 1980 · 4.1K citations
Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins
Richard D. Cramer, David E. Patterson, Jeffrey D. Bunce · Journal of the American Chemical Society · 1988 · 3.9K citations
Life Sciences, Biochemistry, Pharmacology +14