title: Fast and accurate computation schemes for evaluating vibrational entropy of proteins.
abstract: Standard normal mode analysis (NMA) method is able to calculate vibrational entropy of proteins, but it is computationally intensive, especially for large proteins. To evaluate vibrational entropy efficiently and accurately, we, here, propose computation schemes based on coarse-grained NMA methods. This can be achieved by rescaling coarse-grained results with a specific factor that is derived on the basis of the linear correlation of protein vibrational entropy between standard NMA and coarse-grained NMA. Our coarse-grained NMA computation schemes can repeat correctly and efficiently the results of standard NMA for large proteins.
authors.affiliation: State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, The Chinese Academy of Sciences, Dalian, China.
authors.forename: Beisi
authors.initials: B
authors.lastname: Xu
authors.forename: Hujun
authors.initials: H
authors.lastname: Shen
authors.forename: Xiao
authors.initials: X
authors.lastname: Zhu
authors.forename: Guohui
authors.initials: G
authors.lastname: Li
mesh_terms: D019277:Entropy; D008956:Models, Chemical; D008958:Models, Molecular; D011506:Proteins / Q000737:chemistry*; D014732:Vibration
chemical_list: D011506:Proteins