Simulations of peptide models in a solvent
INTERNATIONAL JOURNAL OF MODERN PHYSICS C, vol.15, no.2, pp.223-231, 2004 (SCI-Expanded, Scopus)
- Publication Type: Article / Article
- Volume: 15 Issue: 2
- Publication Date: 2004
- Doi Number: 10.1142/s012918310400567x
- Journal Name: INTERNATIONAL JOURNAL OF MODERN PHYSICS C
- Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Page Numbers: pp.223-231
- Keywords: solvation energy, molecular modeling, energy landscape paving, energy minimization, PROTEINS, MINIMIZATION, TRANSITIONS, DELTORPHIN, EFFICIENCY
- Ankara University Affiliated: No
Abstract
The three-dimensional structures of the heptapeptide deltorphin (H-Tyr(1)-D-Met(2)-Phe(3)-His(4)-Leu(5)-Met(6)-Asp(7)-NH2) are studied in aqueous solution using Energy Landscape Paving (ELP) method. The effect of a solvation energy term on the conformations are determined by analyzing Ramachandran plots. The structures are compared with experimental NMR data. By minimizing the energy structures, the low-energy microstates of the molecule in aqueous solution are determined.