A. T. Hagler

Structure and energetics of ligand binding to proteins: <i>Escherichia coli</i> dihydrofolate reductase‐trimethoprim, a drug‐receptor system

Pnina Dauber‐Osguthorpe, Victoria A. Roberts, David J. Osguthorpe et al. · Proteins Structure Function and Bioinformatics · 1988 · 2K citations

Protein Chemistry, Rms Deviations, Drug Target +15

An ab Initio CFF93 All-Atom Force Field for Polycarbonates

Huai Sun, Stephen J. Mumby, Jon R. Maple et al. · Journal of the American Chemical Society · 1994 · 1.2K citations

Materials Science, Chemical Engineering, Molecular Sciences +14

Derivation of class II force fields. I. Methodology and quantum force field for the alkyl functional group and alkane molecules

Jon R. Maple, Ming‐Jing Hwang, Thomas P. Stockfisch et al. · Journal of Computational Chemistry · 1994 · 815 citations

Bond Anharmonicity, Engineering, Computational Chemistry +17

Energy functions for peptides and proteins. I. Derivation of a consistent force field including the hydrogen bond from amide crystals

A. T. Hagler, E. Huler, S. Lifson · Journal of the American Chemical Society · 1974 · 669 citations

Protein Chemistry, Molecular Sciences, Biochemistry +15

Derivation of force fields for molecular mechanics and dynamics from <i>ab initio</i> energy surfaces

Jon R. Maple, Uri Dinur, A. T. Hagler · Proceedings of the National Academy of Sciences · 1988 · 597 citations · Full text

Molecular Deformations, Engineering, Trigonal Center +19