期刊
CURRENT OPINION IN STRUCTURAL BIOLOGY
卷 77, 期 -, 页码 -出版社
CURRENT BIOLOGY LTD
DOI: 10.1016/j.sbi.2022.102498
关键词
Protein electrostatics; Proton transfer; Structure-function relationships
资金
- National Institutes of Health [R01GM098818, R01CA256557]
This review discusses the development and applications of proton-coupled molecular dynamics simulation methods. These methods provide a better understanding of the relationship between protein structure and function.
Many important protein functions are carried out through proton-coupled conformational dynamics. Thus, the ability to accurately model protonation states dynamically has wide-ranging implications. Over the past two decades, two main types of constant pH methods (discrete and continuous) have been developed to enable proton-coupled molecular dynamics (MD) simulations. In this short review, we discuss the current status of the development and highlight recent applications that have advanced our understanding of protein structure-function relationships. We conclude the review by outlining the remaining challenges in the method development and projecting important areas for future applications.
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