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Although a great number of computational models of water are available today,the majority of current biological simulations are done with simple models,such as TIP3P and SPC, developed almost thirty years ago and only slightlymodified since then. The reason is that the non-polarizable force fields thatare mostly used to describe proteins and other biological molecules areincompatible with more sophisticated modern polarizable models of water. Theissue is electronic polarizability: in liquid state, in protein, and in vacuumthe water molecule is polarized differently, and therefore has differentproperties; thus the only way to describe all these different media with thesame model is to use a polarizable water model. However, to be compatible withthe force field of the rest of the system, e.g. a protein, the latter should bepolarizable as well. Here we describe a novel model of water that is in effectpolarizable, and yet compatible with the standard non-polarizable force fieldssuch as AMBER, CHARMM, GROMOS, OPLS, etc. Thus the model resolves theoutstanding problem of incompatibility.

Polarizable Mean-Field Model of Water for Biological Simulations with Amber and Charmm force fields