| Yazarlar (2) |
Prof. Dr. Gökhan GÖKOĞLU
Karabük Üniversitesi, Türkiye |
Tarık Çelik
Türkiye |
| Özet |
| We have investigated the folding properties of tryptophan zipper-I molecule which folds into a stable β-hairpin motif in aqueous solution as suggested by nuclear magnetic resonance (NMR) experiments. An all-atom presentation, including hydrogen, was used with an implicit solvent. As a simulation technique, simulated tempering algorithm was used to obtain equilibrium conformations of the molecule at ten distinct temperatures. Our minimum energy configuration obtained from simulated tempering algorithm is a β-hairpin motif with 1.30 Å backbone root-mean-square deviation from the reference PDB structure (1le0.pdb). Several quantities and exhaustive folding free energy landscapes were determined and discussed in order to clarify the folding behavior. © 2008 Elsevier Ltd. All rights reserved. |
| Anahtar Kelimeler |
| β-hairpin | Generalized ensembles | Simulated tempering | Tryptophan zipper |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale |
| Dergi Adı | PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS |
| Dergi ISSN | 0378-4371 Wos Dergi Scopus Dergi |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Dergi Grubu | Q2 |
| Makale Dili | İngilizce |
| Basım Tarihi | 06-2008 |
| Cilt No | 387 |
| Sayı | 14 |
| Sayfalar | 3537 / 3545 |
| Doi Numarası | 10.1016/j.physa.2008.02.065 |
| Makale Linki | https://linkinghub.elsevier.com/retrieve/pii/S037843710800246X |
