Peroxidase activity stabilization of cytochrome P450BM3 by rational analysis of intramolecular electron transfer

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 · 15K citations

Organic Molecules, Engineering, Conformational Energetics +13

<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg

P. Jeffrey Hay, Willard R. Wadt · The Journal of Chemical Physics · 1985 · 13.5K citations

Transition Metal Chalcogenides, Electron Density, Electronic Excited State +15

<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for main group elements Na to Bi

Willard R. Wadt, P. Jeffrey Hay · The Journal of Chemical Physics · 1985 · 9.9K citations

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

Engineering, Potential Functions, Protein Assembly +17

Natural engineering principles of electron tunnelling in biological oxidation–reduction

Christopher Page, Christopher C. Moser, Xiaoxi Chen et al. · Nature · 1999 · 1.8K citations

Bioelectrochemistry, Redox Biology, Electrochemistry +1