Concepedia
Journal of Biological Chemistry · 2009 · 115 citations · 41 references
Open access
41
GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation
Berk Hess, Carsten Kutzner, David van der Spoel et al. · Journal of Chemical Theory and Computation · 2008 · 15.8K citations
Cluster Computing, Engineering, Molecular Biology +21
<i>PRODRG</i>: a tool for high-throughput crystallography of protein–ligand complexes
Alexander W. Schüttelkopf, Daan M. F. van Aalten · Acta Crystallographica Section D Biological Crystallography · 2004 · 4.8K citations · Full text
Iterative partial equalization of orbital electronegativity—a rapid access to atomic charges
Johann Gasteiger, Mario Marsili · Tetrahedron · 1980 · 4.1K citations
Physics, Electron Spectroscopy, Natural Sciences +5
A biomolecular force field based on the free enthalpy of hydration and solvation: The GROMOS force‐field parameter sets 53A5 and 53A6
Chris Oostenbrink, Alessandra Villa, Alan E. Mark et al. · Journal of Computational Chemistry · 2004 · 3.7K citations
Pure absorption gradient enhanced heteronuclear single quantum correlation spectroscopy with improved sensitivity
Paul A. Keifer, Tim Saarinen · Journal of the American Chemical Society · 1992 · 2.2K citations
Engineering, Altmetric Attention Score, Absorption Spectroscopy +20