标题： 基于3D-RISM理论和字符串方法寻找离子和小分子通过蛋白质运输的最小自由能路径的新方法 显示英文标题

标题： A new method for finding the minimum free energy pathway of ions and small molecule transportation through protein based on 3D-RISM theory and the string method

摘要： 一种基于三维参考相互作用位点模型（3D-RISM）理论与字符串方法相结合的新方法，用于寻找离子和小分子通过蛋白质的最小自由能路径（MFEP）已被提出。 3D-RISM理论能够产生分布函数，或平均力势（PMF），用于运输物质在蛋白质周围和内部的分布。 通过将字符串方法应用于PMF表面，可以轻松确定运输物质在蛋白质内部的MFEP。 该方法已应用于通道视紫红质的Na+传导路径作为示例。 显示英文摘要

摘要： A new method for finding the minimum free energy pathway (MFEP) of ions and small molecule transportation through a protein based on the three-dimensional reference interaction site model (3D-RISM) theory combined with the string method has been proposed. The 3D-RISM theory produces the distribution function, or the potential of mean force (PMF), for transporting substances around and inside proteins. By applying the string method to the PMF surface, one can readily determine the MFEP of the transporting substances inside a protein. The method has been applied to consider the Na+ conduction pathway of channelrhodopsin as an example.