Park, Changmoon and Carlson, Matt J. and Goddard, William A., III (2000) Solvent Effects on the Secondary Structures of Proteins. Journal of Physical Chemistry A, 104 (11). pp. 2498-2503. ISSN 1089-5639. doi:10.1021/jp9911189. https://resolver.caltech.edu/CaltechAUTHORS:20161129-131523601
Use this Persistent URL to link to this item: https://resolver.caltech.edu/CaltechAUTHORS:20161129-131523601
Abstract
We examined the effect of solvation on the conformational preferences (e.g., α-helix versus β-sheet) of tripeptides using ab initio quantum mechanics (Hartree−Fock 6-31G**) with solvation in the Poisson−Boltzmann continuum solvent approximation. We find that aqueous solvent preferentially stabilizes the α-helix conformation over β-sheet conformations by 3.5 kcal/mol for Ala, 2.4 kcal/mol for Gly, and 2.0 kcal/mol for Pro. We determined the torsional potential surfaces of the tripeptides, Gly-Ala-Gly, Gly-Gly-Gly, and Gly-Pro-Gly using both aqueous solvent and nonpolar solvent conditions. These results were used to determine force-field torsional parameters for the protein main chains.
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Additional Information: | © 2000 American Chemical Society. Received: April 1, 1999; In Final Form: August 27, 1999. Publication Date (Web): November 6, 1999. This research was initiated under a grant from the Biological Chemical Technologies Research (BCTR) program of the Department of Energy and completed with funding from NSF (ASC 92-17368 and CHE 95-22179). The facilities of the MSC are also supported by grants from, BP Chemical, Chevron Corp., NASA, Beckman Institute, Army Research Office, Seiko-Epson, Exxon, Saudi Aramco, Owens-Corning, Asahi Chemical, ONR, and Avery-Dennison Corp. Some of these calculations were carried out at the NSF Supercomputer Centers in San Diego and Illinois, and on the JPL Cray. | ||||||||||||||||||||||||||||||||
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Issue or Number: | 11 | ||||||||||||||||||||||||||||||||
DOI: | 10.1021/jp9911189 | ||||||||||||||||||||||||||||||||
Record Number: | CaltechAUTHORS:20161129-131523601 | ||||||||||||||||||||||||||||||||
Persistent URL: | https://resolver.caltech.edu/CaltechAUTHORS:20161129-131523601 | ||||||||||||||||||||||||||||||||
Official Citation: | Solvent Effects on the Secondary Structures of Proteins Changmoon Park, Matt J. Carlson, and William A. Goddard, III The Journal of Physical Chemistry A 2000 104 (11), 2498-2503 DOI: 10.1021/jp9911189 | ||||||||||||||||||||||||||||||||
Usage Policy: | No commercial reproduction, distribution, display or performance rights in this work are provided. | ||||||||||||||||||||||||||||||||
ID Code: | 72409 | ||||||||||||||||||||||||||||||||
Collection: | CaltechAUTHORS | ||||||||||||||||||||||||||||||||
Deposited By: | George Porter | ||||||||||||||||||||||||||||||||
Deposited On: | 29 Nov 2016 21:40 | ||||||||||||||||||||||||||||||||
Last Modified: | 11 Nov 2021 05:00 |
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