Inclusion of solvation free energy with molecular mechanics energy: alanyl dipeptide as a test case
Department of Biochemistry and Molecular Pharmacology
Calorimetry; Dipeptides; Models, Chemical; *Protein Conformation; Quantum Theory; Thermodynamics
Biochemistry, Biophysics, and Structural Biology | Pharmacology, Toxicology and Environmental Health
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.
DOI of Published Version
Protein Sci. 1992 Mar;1(3):396-400. Link to article on publisher's site
Protein science : a publication of the Protein Society
Schiffer, Celia A.; Caldwell, James W.; Stroud, Robert M.; and Kollman, Peter A., "Inclusion of solvation free energy with molecular mechanics energy: alanyl dipeptide as a test case" (1992). Biochemistry and Molecular Pharmacology Publications and Presentations. 103.