Concepedia
Nature Communications · 2018 · 141 citations · 38 references
Open access
38
Comparison of simple potential functions for simulating liquid water
William L. Jorgensen, Jayaraman Chandrasekhar, Jeffry D. Madura et al. · The Journal of Chemical Physics · 1983 · 41.1K citations
Engineering, Liquid-liquid Flow, Fluid Mechanics +18
AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility
Garrett M. Morris, Ruth Huey, William Lindstrom et al. · Journal of Computational Chemistry · 2009 · 23.9K citations · Full text
Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes
Jean-Paul Ryckaert, Giovanni Ciccotti, Herman J. C. Berendsen · Journal of Computational Physics · 1977 · 21.1K citations
Numerical Analysis, Cartesian Equations, Engineering +11
The Amber biomolecular simulation programs
David A. Case, Thomas E. Cheatham, Tom Darden et al. · Journal of Computational Chemistry · 2005 · 9.4K citations · Full text
Settle: An analytical version of the SHAKE and RATTLE algorithm for rigid water models
Shuichi Miyamoto, Peter A. Kollman · Journal of Computational Chemistry · 1992 · 7.4K citations
Numerical Analysis, Hydroelasticity, Engineering +21