very interesting article by Prof. Karplus’ lab: development, implementation, and performance of a hydration shell model in the spirit of PHS of Beglov and Roux and applied it to microsecond MD simulations of protein systems of various sizes


  • V. Ovchinnikov, S. Conti, E.Y. Lau, F.C. Lightstone, and M. Karplus, "Microsecond Molecular Dynamics Simulations of Proteins Using a Quasi-Equilibrium Solvation Shell Model", Journal of Chemical Theory and Computation, 2020.
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