Direct comparisons of experimental and calculated neutron structure factors of pure solvents as a method for force field validation.

Direct comparisons of experimental and calculated neutron structure factors of pure solvents as a method for force field validation. Research Abstract Details 

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Direct comparisons of experimental and calculated neutron structure factors of pure solvents as a method for force field validation. Abstract Text:

Jennie L Thomas,Douglas J Tobias,Alexander D Mackerell,Jennie L Thomas,Douglas J Tobias,Alexander D Mackerell,

In the present letter, we directly compare neutron structure factors calculated from force field (FF)-based molecular dynamics simulations with experimental structure factors for water, methanol, and tetrahydrofuran (THF). For water, the difference in the measured structure factors is more significant than differences between the FFs. It is shown that the inclusion of electronic polarization in the force field improves the agreement with experiment for the more-polar methanol, whereas the results are comparable for the additive and polarizable FF models of the less-polar THF. The data presented here confirm that comparing the calculated scattering profiles from FF-based MD simulations to measured neutron structure factors is a promising method for FF validation and development.

Direct comparisons of experimental and calculated neutron structure factors of pure solvents as a method for force field validation. Publishing Authors By Initials

JL Thomas,DJ Tobias,AD Mackerell,JL Thomas,DJ Tobias,AD Mackerell,

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Direct comparisons of experimental and calculated neutron structure factors of pure solvents as a method for force field validation. Journal Published:

PUBLICATION TYPE: Research Support, U.S. Gov't,

Journal: The journal of physical chemistry. B

VOLUME: 111

Page Numbers: 12941-4

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ISSN: 1520-6106

DAY: 24

MONTH: 10

YEAR: 2007

Direct comparisons of experimental and calculated neutron structure factors of pure solvents as a method for force field validation. Information

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LANGUAGE: eng

NlmUniqueID: 101157530

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Grant and Affiliation Information for Direct comparisons of experimental and calculated neutron structure factors of pure solvents as a method for force field validation.

AFFILIATION: Department of Chemistry, University of California, Irvine, California 92697-2025, USA.

Country: United States

AGENCY: United States NIGMS

GRANT: GM50501

ACRONYM: GM

MEDLINETA: J Phys Chem B

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