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Conformational Energy Calculations on Polypeptides and Proteins: Use of a Statistical Mechanical Procedure for Evaluating Structure and Properties

✍ Scribed by HAROLD A. SCHERAGA; GREGORY H. PAINE


Book ID
118723386
Publisher
John Wiley and Sons
Year
1986
Tongue
English
Weight
523 KB
Volume
482
Category
Article
ISSN
0890-6564

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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