计算蛋白质设计中的静电学

Electrostatics in computational protein design.

作者信息

Vizcarra Christina L, Mayo Stephen L

机构信息

Division of Chemistry and Chemical Engineering, Division of Biology and Howard Hughes Medical Institute, California Institute of Technology, Pasadena, California 91125, USA.

出版信息

Curr Opin Chem Biol. 2005 Dec;9(6):622-6. doi: 10.1016/j.cbpa.2005.10.014. Epub 2005 Oct 28.

DOI:10.1016/j.cbpa.2005.10.014

PMID:16257567

Abstract

Catalytic activity and protein-protein recognition have proven to be significant challenges for computational protein design. Electrostatic interactions are crucial for these and other protein functions, and therefore accurate modeling of electrostatics is necessary for successfully advancing protein design into the realm of protein function. This review focuses on recent progress in modeling electrostatic interactions in computational protein design, with particular emphasis on continuum models.

摘要

催化活性和蛋白质-蛋白质识别已被证明是计算蛋白质设计面临的重大挑战。静电相互作用对于这些及其他蛋白质功能至关重要，因此，精确建模静电学对于成功地将蛋白质设计推进到蛋白质功能领域是必要的。本综述着重介绍计算蛋白质设计中静电相互作用建模的最新进展，特别强调连续介质模型。