Molecular simulations of metal-coupled protein folding

Wenfei Li; Jun Wang; Jian Zhang; Wei Wang

doi:10.1016/j.sbi.2014.11.006

Molecular simulations of metal-coupled protein folding

Curr Opin Struct Biol. 2015 Feb:30:25-31. doi: 10.1016/j.sbi.2014.11.006. Epub 2014 Dec 15.

Authors

Wenfei Li¹, Jun Wang², Jian Zhang¹, Wei Wang³

Affiliations

¹ National Laboratory of Solid State Microstructure, Department of Physics, Nanjing University, Nanjing 210093, China; Collaborative Innovation Center of Advanced Microstructures, Nanjing University, Nanjing 210093, China.
² National Laboratory of Solid State Microstructure, Department of Physics, Nanjing University, Nanjing 210093, China; Collaborative Innovation Center of Advanced Microstructures, Nanjing University, Nanjing 210093, China. Electronic address: wangj@nju.edu.cn.
³ National Laboratory of Solid State Microstructure, Department of Physics, Nanjing University, Nanjing 210093, China; Collaborative Innovation Center of Advanced Microstructures, Nanjing University, Nanjing 210093, China. Electronic address: wangwei@nju.edu.cn.

PMID: 25523438
DOI: 10.1016/j.sbi.2014.11.006

Abstract

Many proteins require help from metal cofactors to function properly. Due to the involvement of metal binding, folding of these metalloproteins can be much more complicated. In recent years, several computational methods have been developed to reveal the essential features of metal-coupled protein folding, ranging from quantum mechanics (QM) to atomistic and coarse-grained (CG) simulations. These theoretical tools have achieved great successes in solving the multiscale difficulties arising from metal binding, and provided new insights into the mechanisms of metalloprotein folding. In this review, we first discuss the interaction features of metal-coordination and then introduce several computational models and their applications in metal-coupled folding. Finally we discuss the effects of metal-binding on the protein energy landscape, which is followed by some perspectives.

Publication types

Research Support, Non-U.S. Gov't
Review

MeSH terms

Metals / metabolism*
Models, Molecular*
Molecular Dynamics Simulation*
Protein Conformation*
Protein Folding*

Substances

Metals