Gökoğlu, Gökhan; Çelik, Tarık - In: Physica A: Statistical Mechanics and its Applications 387 (2008) 14, pp. 3537-3545
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 …
