STARD6 on steroids: solution structure, multiple timescale backbone dynamics and ligand binding mechanism

Canonical dynamics: Equilibrium phase-space distributions

William G. Hoover · Physical review. A, General physics · 1985 · 22.7K citations

Engineering, Molecular Thermodynamics, Physics +13

A unified formulation of the constant temperature molecular dynamics methods

Shūichi Nosé · The Journal of Chemical Physics · 1984 · 18.3K citations · Full text

Engineering, Canonical Distribution, Rigorous Canonical Distribution +18

NMRPipe: A multidimensional spectral processing system based on UNIX pipes

Frank Delaglio, Stephan Grzesiek, Geerten W. Vuister et al. · Journal of Biomolecular NMR · 1995 · 16.2K citations · Full text

Unix Pipes, Stream Processing, Engineering +13

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 · 15.7K citations

GROMACS: A message-passing parallel molecular dynamics implementation

Herman J. C. Berendsen, David van der Spoel, Rudi van Drunen · Computer Physics Communications · 1995 · 10.2K citations

Engineering, Parallel Programming, Computational Chemistry +4