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 · 2.1K citations

Life Sciences, Biochemistry, Biophysics +16

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 · 1.3K citations

Natural Sciences, Chemistry, Materials Science +6

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 · 821 citations

Natural Sciences, Chemistry, Physics +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 · 671 citations

Natural Sciences, Biochemistry, Chemistry +17

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 · 604 citations · Full text

Natural Sciences, Chemistry, Physics +17