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Proc Natl Acad Sci U S A. 2006 Jun 6;103(23):8613-7. Epub 2006 May 24.

Water properties from first principles: simulations by a general-purpose quantum mechanical polarizable force field.

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  • 1Algodign, LLC, Bolshaya Sadovaya 8-1, Moscow 123001, Russia.


We have recently introduced a quantum mechanical polarizable force field (QMPFF) fitted solely to high-level quantum mechanical data for simulations of biomolecular systems. Here, we present an improved form of the force field, QMPFF2, and apply it to simulations of liquid water. The results of the simulations show excellent agreement with a variety of experimental thermodynamic and structural data, as good or better than that provided by specialized water potentials. In particular, QMPFF2 is the only ab initio force field to accurately reproduce the anomalous temperature dependence of water density to our knowledge. The ability of the same force field to successfully simulate the properties of both organic molecules and water suggests it will be useful for simulations of proteins and protein-ligand interactions in the aqueous environment.

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