The Xplor-NIH NMR molecular structure determination package

VMD: Visual molecular dynamics

William Humphrey, Andrew Dalke, Klaus Schulten · Journal of Molecular Graphics · 1996 · 66.6K citations

Natural Sciences, Biophysics, Physics +12

NMRPipe: A multidimensional spectral processing system based on UNIX pipes

Frank Delaglio, Stephan Grzesiek, Geerten W. Vuister et al. · Journal of Biomolecular NMR · 1995 · 16.3K citations

Computing, Computer Science, Computer Systems +14

Crystallography & NMR System: A New Software Suite for Macromolecular Structure Determination

Axel T. Brünger, Paul D. Adams, G. Marius Clore et al. · Acta Crystallographica Section D Biological Crystallography · 1998 · 15.8K citations

Natural Sciences, Biophysics, Chemistry +17

<scp>CHARMM</scp>: A program for macromolecular energy, minimization, and dynamics calculations

Bernard R. Brooks, Robert E. Bruccoleri, Barry D. Olafson et al. · Journal of Computational Chemistry · 1983 · 14.9K citations

Natural Sciences, Chemistry, Biomolecular Modeling +13

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