New conformational search method based on local torsional deformations for cyclic molecules, loops in proteins, and dense polymer systems
Journal Article
·
· Journal of Chemical Physics
- Supercomputer Computations Research Institute, Florida State University, Tallahassee, Florida 32306-4052 (United States)
We propose a conformational search method, based on {ital local} torsional deformations (LTD) for locating the low energy structures of cyclic peptides, loops in proteins or dense polymer systems. LTD is applied preliminarily to cycloundecane modeled by the MM2 force field, and is found to be more efficient than other techniques. {copyright} {ital 1996 American Institute of Physics.}
- Research Organization:
- Florida State University
- DOE Contract Number:
- FG05-85ER25000; FG05-95ER62070
- OSTI ID:
- 391722
- Journal Information:
- Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 17 Vol. 105; ISSN JCPSA6; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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