Inclusion of solvation free energy with molecular mechanics energy: alanyl dipeptide as a test case
UMass Chan Affiliations
Department of Biochemistry and Molecular PharmacologyDocument Type
Journal ArticlePublication Date
1992-03-01Keywords
CalorimetryDipeptides
Models, Chemical
*Protein Conformation
Quantum Theory
Thermodynamics
alanyl dipeptide
energy minimization
molecular dynamics
molecular mechanics
solvation free energy
Biochemistry, Biophysics, and Structural Biology
Pharmacology, Toxicology and Environmental Health
Metadata
Show full item recordAbstract
A combined force field of molecular mechanics and solvation free energy is tested by carrying out energy minimization and molecular dynamics on several conformations of the alanyl dipeptide. Our results are qualitatively consistent with previous experimental and computational studies, in that the addition of solvation energy stabilizes the C5 conformation of the alanyl dipeptide relative to the C7.Source
Protein Sci. 1992 Mar;1(3):396-400. Link to article on publisher's site
DOI
10.1002/pro.5560010311Permanent Link to this Item
http://hdl.handle.net/20.500.14038/25975PubMed ID
1304346Related Resources
ae974a485f413a2113503eed53cd6c53
10.1002/pro.5560010311