Multicanonical simulations of some peptides

OLĞAR H., Yasar F., Celik T., Berg B., Meirovitch H.

COMPUTER PHYSICS COMMUNICATIONS, cilt.147, sa.1-2, ss.600-603, 2002 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 147 Sayı: 1-2
  • Basım Tarihi: 2002
  • Doi Numarası: 10.1016/s0010-4655(02)00329-6
  • Dergi Adı: COMPUTER PHYSICS COMMUNICATIONS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.600-603
  • Ankara Üniversitesi Adresli: Hayır

Özet

A brief discussion of the multicanonical simulation method is given and the results of our simulations of the peptides Leu-enkephalin and deltorphin (in vacuum) are presented. For Leu-enkephalin the determination of the a priori unknown multicanonical weight factors by a recursion is demonstrated, a comparison to the canonical simulations at fixed temperature is done and the effectiveness of the multicanonical simulation method is discussed. Ramachandran plots are shown for deltorphin and interpreted in favor of a funnel kind of picture. (C) 2002 Elsevier Science B.V. All rights reserved.