Molecular dynamics simulations as a complement to nuclear magnetic resonance and X-ray diffraction measurements.

Molecular dynamics simulations as a complement to nuclear magnetic resonance and X-ray diffraction measurements. Research Abstract Details 

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Molecular dynamics simulations as a complement to nuclear magnetic resonance and X-ray diffraction measurements. Abstract Text:

Scott E Feller,Scott E Feller,

Advances in the field of atomic-level membrane simulations are being driven by continued growth in computing power, improvements in the available potential energy functions for lipids, and new algorithms that implement advanced sampling techniques. These developments are allowing simulations to assess time- and length scales wherein meaningful comparisons with experimental measurements on macroscopic systems can be made. Such comparisons provide stringent tests of the simulation methodologies and force fields, and thus, advance the simulation field by pointing out shortcomings of the models. Extensive testing against available experimental data suggests that for many properties modern simulations have achieved a level of accuracy that provides substantial predictive power and can aid in the interpretation of experimental data. This combination of closely coupled laboratory experiments and molecular dynamics simulations holds great promise for the understanding of membrane systems. In the following, the molecular dynamics method is described with particular attention to those aspects critical for simulating membrane systems and to the calculation of experimental observables from the simulation trajectory.

Molecular dynamics simulations as a complement to nuclear magnetic resonance and X-ray diffraction measurements. Publishing Authors By Initials

SE Feller,SE Feller,

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Molecular dynamics simulations as a complement to nuclear magnetic resonance and X-ray diffraction measurements. Journal Published:

PUBLICATION TYPE: Review

Journal: Methods in molecular biology (Clifton, N.J.)

VOLUME: 400

Page Numbers: 89-102

Journal Abbreviation: Methods Mol. Biol.

ISSN: 1064-3745

DAY: 22

MONTH: 10

YEAR: 2007

Molecular dynamics simulations as a complement to nuclear magnetic resonance and X-ray diffraction measurements. Information

Number of References: 24

LANGUAGE: eng

NlmUniqueID: 9214969

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Grant and Affiliation Information for Molecular dynamics simulations as a complement to nuclear magnetic resonance and X-ray diffraction measurements.

AFFILIATION: Department of Chemistry, Wabash College, Crawfordsville, IN, USA.

Country: United States

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MEDLINETA: Methods Mol Biol

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