Simulations of peptide models in a solvent

OLĞAR H.

INTERNATIONAL JOURNAL OF MODERN PHYSICS C, cilt.15, sa.2, ss.223-231, 2004 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 15 Sayı: 2
  • Basım Tarihi: 2004
  • Doi Numarası: 10.1142/s012918310400567x
  • Dergi Adı: INTERNATIONAL JOURNAL OF MODERN PHYSICS C
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.223-231
  • Anahtar Kelimeler: solvation energy, molecular modeling, energy landscape paving, energy minimization, PROTEINS, MINIMIZATION, TRANSITIONS, DELTORPHIN, EFFICIENCY
  • Ankara Üniversitesi Adresli: Hayır

Özet

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.