Abstract
We demonstrate that modern simulation techniques such as the generalized-ensemble approach allow one to study secondary structure formation and folding in peptides and small proteins. Two systems are investigated. For the simple artificial peptide, Ala10-Gly5-Ala10, we research the relation between helix formation and folding. The 36-residue villin headpiece peptide HP-36 is used to study the structure prediction of proteins with our techniques.
Original language | English |
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Pages (from-to) | 1515-1521 |
Number of pages | 7 |
Journal | International Journal of Quantum Chemistry |
Volume | 90 |
Issue number | 4-5 |
DOIs | |
State | Published - 15 Nov 2002 |
Event | Proceedings of the International Symposium on Theory and Computations in Molecular and Materials Sciences, Biology and Pharmacology - St. Augustine, FL, United States Duration: 23 Feb 2002 → 1 Mar 2002 |
Keywords
- Generalized-ensemble simulations
- Helix-coil transition
- Protein-folding problem
- Structure prediction
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry