화학공학소재연구정보센터
Chemical Physics Letters, Vol.514, No.4-6, 357-361, 2011
Understanding the applicability and limitations of Wang-Landau method for biomolecules: Met-enkephalin and Trp-cage
Wang-Landau (WL) method is an efficient way to calculate density of states (DOS), thermodynamic and structural properties of a system. In this work, two different flavors of WL method, its original implementation and the t (1) method of Belardinelli et al., are applied to met-enkephalin and Trp-cage to understand their efficacy and limitations. Accurate thermodynamic and structural quantities are calculated for both the peptides considered. For Trp-cage, fragmenting the energy range into different parts and determining DOS for each part is found to be a feasible way to use WL method. The problem of low temperature sampling of WL method is discussed. (C) 2011 Elsevier B. V. All rights reserved.