Ducarme P, Rahman M, Brasseur R
Centre de Biophysique Moléculaire Numérique, Faculté Universitaire des Sciences Agronomiques de Gembloux, Belgium.
Proteins. 1998 Mar 1;30(4):357-71.
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 alpha 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).
脂质双层对于整合膜蛋白的折叠至关重要。本文提出了一种经验方法，用于在与双层相互作用的分子插入过程中考虑水 - 脂质界面。分子与双层之间的相互作用通过旨在模拟膜效应的约束函数来描述。这些函数针对每个原子进行计算，并与后者的可及表面积成正比。膜被描述为一种连续介质，其性质沿垂直于双层平面的轴变化。通过应用于约束函数的蒙特卡罗程序分析插入过程。该方法已成功应用于已知构型的小α肽。它提供了肽动力学行为的见解，而这些见解是通过统计方法（例如亲水性分析）无法获得的。
