Inclusion of solvation free energy with molecular mechanics energy: alanyl dipeptide as a test case
Department of Biochemistry and Molecular Pharmacology
Medical Subject Headings
Calorimetry; Dipeptides; Models, Chemical; *Protein Conformation; Quantum Theory; Thermodynamics
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.
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Citation: Protein Sci. 1992 Mar;1(3):396-400. Link to article on publisher's site
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. Paper 103.