IMPALA: A simple restraint field to simulate the biological membrane in molecular structure studies

作     者：Ducarme, P Rahman, M Brasseur, R 

作者机构：Fac Univ Sci Agron Gembloux Ctr Biophys Mol Numer B-5030 Gembloux Belgium 

出 版 物：《PROTEINS-STRUCTURE FUNCTION AND GENETICS》 (蛋白质：结构、性能和生物信息学)

年 卷 期：1998年第30卷第4期

页      面：357-371页

核心收录：

学科分类：0710[理学-生物学] 071010[理学-生物化学与分子生物学] 07[理学] 

主　　题：membrane protein structure prediction hydrophobicity computer magainin melittin 18A M2 delta PGLa 

摘      要：The lipid bilayer is crucial for the folding of integral membrane proteins. This article presents an empirical method to account for water-lipid interfaces in the insertion of molecules interacting with bilayers. The interactions between the molecule and the bilayer are described by restraint functions designed to mimic the membrane effect. These functions are calculated for each atom and are proportional to the accessible surface of the latter. The membrane is described as a continuous medium whose properties are varying along the axis perpendicular to the bilayer plane. The insertion is analyzed by a Monte Carlo procedure applied to the restraint functions. The method was successfully applied to small ex peptides of known configurations. It provides insights of the behaviors of the peptide dynamics that cannot be obtained with statistical approaches (e.g., hydropathy analysis). (C) 1998 Wiley-Liss, Inc.