期刊
JOURNAL OF CHEMICAL PHYSICS
卷 136, 期 8, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.3688228
关键词
biochemistry; dissociation; molecular biophysics; molecular force constants; molecular moments; polarisability; valency; water
资金
- National Institutes of Health (NIH) [R01EB001035]
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [0820492] Funding Source: National Science Foundation
As the dominant physiological solvent, water drives the folding of biological macromolecules, influences conformational changes, determines the ionization states of surface groups, actively participates in catalytic events, and provides wires for long-range proton transfer. Elucidation of all these roles calls for atomistic simulations. However, currently available methods do not lend themselves to efficient simulation of proton transfer events, or even polarizability and flexibility. Here, we report that an explicit account of valency can provide a unified description for the polarizability, flexibility, and dissociability of water in one intuitive and efficient setting. We call this approach LEWIS, after the chemical theory that inspires the use of valence electron pairs. In this paper, we provide details of the method, the choice of the training set, and predictions for the neat ambient liquid, with emphasis on structure, dynamics, and polarization. LEWIS water provides a good description of bulk properties, and dipolar and quadrupolar responses. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3688228]
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