一种用于测定蛋白质溶剂化分数贡献的快速方法。
A fast method for the determination of fractional contributions to solvation in proteins.
作者信息
Talavera David, Morreale Antonio, Meyer Tim, Hospital Adam, Ferrer-Costa Carles, Gelpi Josep Lluis, de la Cruz Xavier, Soliva Robert, Luque F Javier, Orozco Modesto
机构信息
Molecular Modeling and Bioinformatics Unit, Institut de Recerca Biomèdica, Barcelona 08028, Spain.
出版信息
Protein Sci. 2006 Nov;15(11):2525-33. doi: 10.1110/ps.062406706. Epub 2006 Sep 25.
A fast method for the calculation of residue contributions to protein solvation is presented. The approach uses the exposed polar and apolar surface of protein residues and has been parametrized from the fractional contributions to solvation determined from linear response theory coupled to molecular dynamics simulations. Application of the method to a large subset of proteins taken from the Protein Data Bank allowed us to compute the expected fractional solvation of residues. This information is used to discuss when a residue or a group of residues presents an uncommon solvation profile.
本文提出了一种快速计算蛋白质溶剂化中残基贡献的方法。该方法利用蛋白质残基暴露的极性和非极性表面，并根据线性响应理论结合分子动力学模拟确定的溶剂化分数贡献进行了参数化。将该方法应用于从蛋白质数据库中选取的大量蛋白质子集，使我们能够计算残基的预期溶剂化分数。这些信息用于讨论一个残基或一组残基何时呈现出不寻常的溶剂化特征。
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