A new optimization method is presented to search for the global minimum-energy conformations of polypeptides. The method combines essential aspects of the build-up procedure and the genetic algorithm, and it introduces the important concept of ''conformational space annealing.'' Instead of consideri
โฆ LIBER โฆ
New optimization method for conformational energy calculations on polypeptides: Conformational space annealing
โ Scribed by Lee, Jooyoung (author);Scheraga, Harold A. (author);Rackovsky, S. (author)
- Publisher
- John Wiley and Sons Inc.
- Year
- 1997
- Tongue
- English
- Weight
- 199 KB
- Volume
- 18
- Category
- Article
- ISSN
- 0192-8651
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A new method for calculating the total conformational free energy of proteins in water solvent is presented. The method consists of a relatively brief simulation by molecular dynamics with explicit solvent (ES) molecules to produce a set of microstates of the macroscopic conformation. Conformational