Published March 23, 2000
| Supplemental Material
Journal Article
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Solvent Effects on the Secondary Structures of Proteins
Chicago
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.
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.Attached Files
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Additional details
- Eprint ID
- 72409
- DOI
- 10.1021/jp9911189
- Resolver ID
- CaltechAUTHORS:20161129-131523601
- Department of Energy (DOE)
- NSF
- ASC 92-17368
- NSF
- CHE 95-22179
- BP Chemical
- Chevron Corporation
- NASA
- Caltech Beckman Institute
- Army Research Office (ARO)
- Seiko-Epson
- Exxon
- Saudi Aramco
- Owens-Corning
- Asahi Chemical
- Office of Naval Research (ONR)
- Avery–Dennison Corp.
- Created
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2016-11-29Created from EPrint's datestamp field
- Updated
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2021-11-11Created from EPrint's last_modified field