Abstract
Results of an application of integral equation theory to the determination of the intramolecular potential of mean force for the alanine dipeptide. N-methyl alanine acetamide, in aqueous solution are presented. The calculations are based on Ornstein-Zernike-like equations for polar systems with an intramolecular superposition approximation. The solvated free energy surface for the dipeptide as a function of the dihedral angles φ and ψ (Ramachandran plot) is determined and compared with the vaccum surface calculations. Conformations that are essentially forbidden in vaccum are found to be significant in aqueous solution. The solvent contributions to the free energy surface are decomposed into enthalpic and entropic terms. Possible applications and extensions of the method are outlined.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 194-201 |
| Number of pages | 8 |
| Journal | Chemical Physics Letters |
| Volume | 121 |
| Issue number | 3 |
| DOIs | |
| State | Published - Nov 8 1985 |
| Externally published | Yes |
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry