A consistent empirical potential for water–protein interactions
Jan Hermans(University of North Carolina at Chapel Hill), Herman J. C. Berendsen(University of Groningen), Wilfred F. van Gunsteren(University of Groningen), Johan P. M. Postma(University of Groningen)
Cited by 776
Abstract
Abstract A simple point‐charge potential, developed earlier for the calculation of intermolecular forces in molecular‐dynamics simulations of liquid water, has been extended to include interactions between water molecules and polar groups of proteins. A complete potential for use in the simulation of protein dynamics in water is reported.
Related Papers
No related papers found
Powered by citation graph analysis