DOI: 10.1073/pnas.96.16.9062. Molecular dynamics simulations of unfolding and refolding of a β-hairpin fragment of protein G

Molecular dynamics simulations of unfolding and refolding of a β-hairpin fragment of protein G

10.1073/pnas.96.16.9062

Crossref journal-article

Proceedings of the National Academy of Sciences

Proceedings of the National Academy of Sciences (341)

Abstract

We have studied the unfolding and refolding pathway of a β-hairpin fragment of protein G by using molecular dynamics. Although this fragment is small, it possesses several of the qualities ascribed to small proteins: cooperatively formed β-sheet secondary structure and a hydrophobic “core” of packed side chains. At high temperatures, we find that the β-hairpin unfolds through a series of sudden, discrete conformational changes. These changes occur between states that are identified with the folded state, a pair of partially unfolded kinetic intermediates, and the unfolded state. To study refolding at low temperatures, we perform a series of short simulations starting from the transition states of the discrete transitions determined by the unfolding simulations.

Bibliography

Pande, V. S., & Rokhsar, D. S. (1999). Molecular dynamics simulations of unfolding and refolding of a Î²-hairpin fragment of protein G. Proceedings of the National Academy of Sciences, 96(16), 9062â9067.

Authors 2

Vijay S. Pande (first)
Daniel S. Rokhsar (additional)

References 34 Referenced 282

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 10:38 a.m.)
Deposited	3 years, 4 months ago (April 13, 2022, 4:55 p.m.)
Indexed	1 month, 2 weeks ago (July 11, 2025, 6:45 a.m.)
Issued	26 years ago (Aug. 3, 1999)
Published	26 years ago (Aug. 3, 1999)
Published Online	26 years ago (Aug. 3, 1999)
Published Print	26 years ago (Aug. 3, 1999)

Funders 0

None

BibTeX

@article{Pande_1999, title={Molecular dynamics simulations of unfolding and refolding of a β-hairpin fragment of protein G}, volume={96}, ISSN={1091-6490}, url={http://dx.doi.org/10.1073/pnas.96.16.9062}, DOI={10.1073/pnas.96.16.9062}, number={16}, journal={Proceedings of the National Academy of Sciences}, publisher={Proceedings of the National Academy of Sciences}, author={Pande, Vijay S. and Rokhsar, Daniel S.}, year={1999}, month=aug, pages={9062–9067} }

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