DOI: 10.1002/prot.21491. Molecular dynamics simulations from putative transition states of α‐spectrin SH3 domain

Molecular dynamics simulations from putative transition states of α‐spectrin SH3 domain

10.1002/prot.21491

Crossref journal-article

Wiley

Proteins: Structure, Function, and Bioinformatics (311)

Abstract

AbstractA series of molecular dynamics simulations in explicit solvent were started from nine structural models of the transition state of the SH3 domain of α‐spectrin, which were generated by Lindorff‐Larsen et al. (Nat Struct Mol Biol 2004;11:443–449) using molecular dynamics simulations in which experimental Φ ‐ values were incorporated as restraints. Two of the nine models were simulated 10 times for 200 ns and the remaining models simulated two times for 200 ns. Complete folding was observed in one case, while in the other simulations partial folding or unfolding events were observed, which were characterized by a regularization of elements of secondary structure. These results are consistent with recent experimental evidence that the folding of SH3 domains involves low populated intermediate states. Proteins 2007. © 2007 Wiley‐Liss, Inc.

Bibliography

Periole, X., Vendruscolo, M., & Mark, A. E. (2007). Molecular dynamics simulations from putative transition states of Î±âspectrin SH3 domain. Proteins: Structure, Function, and Bioinformatics, 69(3), 536â550. Portico.

Authors 3

Xavier Periole (first)
Michele Vendruscolo (additional)
Alan E. Mark (additional)

References 51 Referenced 13

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Dates

Type	When
Created	18 years, 1 month ago (July 10, 2007, 4:58 p.m.)
Deposited	1 year, 10 months ago (Oct. 8, 2023, 3:02 p.m.)
Indexed	1 year, 10 months ago (Oct. 9, 2023, 12:41 a.m.)
Issued	18 years, 1 month ago (July 10, 2007)
Published	18 years, 1 month ago (July 10, 2007)
Published Online	18 years, 1 month ago (July 10, 2007)
Published Print	17 years, 9 months ago (Nov. 15, 2007)

Funders 0

None

BibTeX

@article{Periole_2007, title={Molecular dynamics simulations from putative transition states of α‐spectrin SH3 domain}, volume={69}, ISSN={1097-0134}, url={http://dx.doi.org/10.1002/prot.21491}, DOI={10.1002/prot.21491}, number={3}, journal={Proteins: Structure, Function, and Bioinformatics}, publisher={Wiley}, author={Periole, Xavier and Vendruscolo, Michele and Mark, Alan E.}, year={2007}, month=jul, pages={536–550} }

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