Molecular dynamics applied to X-ray structure refinement.

Axel T Brunger; Paul D Adams

doi:10.1021/ar010034r

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Molecular dynamics applied to X-ray structure refinement.

Axel T Brunger·Paul D Adams

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Abstract

Simulated annealing, in the form of temperature-controlled molecular dynamics, has been successfully applied to macromolecular X-ray structure optimization. The theory and practice of the method are reviewed, and some recent improvements are described.

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Biopolymers Computer Simulation Molecular Structure Motion Temperature X-Ray Diffraction Journal Article Research Support, U.S. Gov't, Non-P.H.S.Review

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Axel T Brunger, Paul D Adams. 2002. Molecular dynamics applied to X-ray structure refinement.. https://doi.org/10.1021/ar010034r

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