MOLECULAR DYNAMICS SIMULATION OF FOLDING OF A SHORT HELICAL TOXIN PEPTIDE-Reference-Cited by-同舟云学术

MOLECULAR DYNAMICS SIMULATION OF FOLDING OF A SHORT HELICAL TOXIN PEPTIDE

Published:2007-06 Issue:02 Volume:06 Page:213-221
ISSN:0219-6336
Container-title:Journal of Theoretical and Computational Chemistry
language:en
Short-container-title:J. Theor. Comput. Chem.

Author:

TSAI YI-LEN¹,CHEN HWUNG-WEN¹,LIN TOPP¹,WANG WEI-ZHOU¹,SUN YING-CHIEH¹

Affiliation:

1. Department of Chemistry, National Taiwan Normal University, 88, TingChow Road Section 4, Taipei 116, Taiwan

Abstract

A molecular dynamics simulation of the folding of a short helical toxin peptide was carried out. The simulation gave a folding time of ~10 ns, which is longer than typical time of ~1 ns for the formation of 1–2 helical turns. The simulation demonstrates that a helical peptide with disulfide bonds, which may encounter extra steric hindrance compared with the peptide without disulfide bonds, can fold in nanosecond timescale. An analysis shows that this folding time should correspond to the folding time in weak denaturation condition in experiment. Interactions and factors affecting folding pathways are analyzed and discussed.

Publisher

World Scientific Pub Co Pte Lt

Subject

Computational Theory and Mathematics,Physical and Theoretical Chemistry,Computer Science Applications

Link

https://www.worldscientific.com/doi/pdf/10.1142/S0219633607002964

Reference32 articles.

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