Molecular dynamics simulations of biomolecules.

by: M Karplus, JA McCammon

Nat Struct Biol, Vol. 9, No. 9. (September 2002), pp. 646-652.

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Abstract

Molecular dynamics simulations are important tools for understanding the physical basis of the structure and function of biological macromolecules. The early view of proteins as relatively rigid structures has been replaced by a dynamic model in which the internal motions and resulting conformational changes play an essential role in their function. This review presents a brief description of the origin and early uses of biomolecular simulations. It then outlines some recent studies that illustrate the utility of such simulations and closes with a discussion of their ever-increasing potential for contributing to biology.

@article{citeulike:273341, abstract = {Molecular dynamics simulations are important tools for understanding the physical basis of the structure and function of biological macromolecules. The early view of proteins as relatively rigid structures has been replaced by a dynamic model in which the internal motions and resulting conformational changes play an essential role in their function. This review presents a brief description of the origin and early uses of biomolecular simulations. It then outlines some recent studies that illustrate the utility of such simulations and closes with a discussion of their ever-increasing potential for contributing to biology.}, address = {Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138, USA. marci@tammy.harvard.edu}, author = {Karplus, M. and McCammon, J. A. }, citeulike-article-id = {273341}, doi = {10.1038/nsb0902-646}, issn = {1072-8368}, journal = {Nat Struct Biol}, keywords = {md}, month = {September}, number = {9}, pages = {646--652}, posted-at = {2008-06-18 14:55:36}, priority = {2}, title = {Molecular dynamics simulations of biomolecules.}, url = {http://dx.doi.org/10.1038/nsb0902-646}, volume = {9}, year = {2002} }

RIS record

TY - JOUR ID - citeulike:273341 L3 - citeulike-article-id:273341 TI - Molecular dynamics simulations of biomolecules. JF - Nat Struct Biol VL - 9 IS - 9 SP - 646 EP - 652 AD - Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138, USA. marci@tammy.harvard.edu SN - 1072-8368 N2 - Molecular dynamics simulations are important tools for understanding the physical basis of the structure and function of biological macromolecules. The early view of proteins as relatively rigid structures has been replaced by a dynamic model in which the internal motions and resulting conformational changes play an essential role in their function. This review presents a brief description of the origin and early uses of biomolecular simulations. It then outlines some recent studies that illustrate the utility of such simulations and closes with a discussion of their ever-increasing potential for contributing to biology. KW - md AU - Karplus, M AU - McCammon, JA PY - 2002/09// UR - http://dx.doi.org/10.1038/nsb0902-646 ER -

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