Tetrahedral intermediate formation in the acylation step of acetylcholinesterases. A combined quantum chemical and molecular mechanical model

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

Optimization of parameters for semiempirical methods I. Method

James J. P. Stewart · Journal of Computational Chemistry · 1989 · 7.6K citations

Natural Sciences, Materials Science, Computational Mechanics +4

Ground states of molecules. 38. The MNDO method. Approximations and parameters

Michael J. S. Dewar, Walter Thiel · Journal of the American Chemical Society · 1977 · 5.1K citations

Natural Sciences, Chemistry, Computational Chemistry +5

The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin

William L. Jorgensen, Julian Tirado‐Rives · Journal of the American Chemical Society · 1988 · 5K citations

Natural Sciences, Biochemistry, Chemistry +16

Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

Arieh Warshel, Michael Levitt · Journal of Molecular Biology · 1976 · 4.5K citations

Natural Sciences, Biochemistry, Chemistry +17