DOI: 10.1073/pnas.0408930102. Molecular dynamics and protein function

10.1073/pnas.0408930102

Crossref journal-article

Proceedings of the National Academy of Sciences

Proceedings of the National Academy of Sciences (341)

Abstract

A fundamental appreciation for how biological macromolecules work requires knowledge of structure and dynamics. Molecular dynamics simulations provide powerful tools for the exploration of the conformational energy landscape accessible to these molecules, and the rapid increase in computational power coupled with improvements in methodology makes this an exciting time for the application of simulation to structural biology. In this Perspective we survey two areas, protein folding and enzymatic catalysis, in which simulations have contributed to a general understanding of mechanism. We also describe results for the F1ATPase molecular motor and the Src family of signaling proteins as examples of applications of simulations to specific biological systems.

Bibliography

Karplus, M., & Kuriyan, J. (2005). Molecular dynamics and protein function. Proceedings of the National Academy of Sciences, 102(19), 6679â6685.

Authors 2

M. Karplus (first)
J. Kuriyan (additional)

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Dates

Type	When
Created	20 years, 4 months ago (May 3, 2005, 10:38 p.m.)
Deposited	1 year, 7 months ago (Jan. 25, 2024, 10:51 a.m.)
Indexed	2 days, 11 hours ago (Sept. 3, 2025, 7:05 a.m.)
Issued	20 years, 4 months ago (May 3, 2005)
Published	20 years, 4 months ago (May 3, 2005)
Published Online	20 years, 4 months ago (May 3, 2005)
Published Print	20 years, 3 months ago (May 10, 2005)

Funders 0

None

BibTeX

@article{Karplus_2005, title={Molecular dynamics and protein function}, volume={102}, ISSN={1091-6490}, url={http://dx.doi.org/10.1073/pnas.0408930102}, DOI={10.1073/pnas.0408930102}, number={19}, journal={Proceedings of the National Academy of Sciences}, publisher={Proceedings of the National Academy of Sciences}, author={Karplus, M. and Kuriyan, J.}, year={2005}, month=may, pages={6679–6685} }

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