Title

Inclusion of solvation free energy with molecular mechanics energy: alanyl dipeptide as a test case

UMMS Affiliation

Department of Biochemistry and Molecular Pharmacology

Publication Date

1992-03-01

Document Type

Article

Subjects

Calorimetry; Dipeptides; Models, Chemical; *Protein Conformation; Quantum Theory; Thermodynamics

Disciplines

Biochemistry, Biophysics, and Structural Biology | Pharmacology, Toxicology and Environmental Health

Abstract

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

10.1002/pro.5560010311

Source

Protein Sci. 1992 Mar;1(3):396-400. Link to article on publisher's site

Journal/Book/Conference Title

Protein science : a publication of the Protein Society

Related Resources

Link to Article in PubMed

PubMed ID

1304346

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