WIREs: Computational Molecular Science
WIREs: Computational Molecular Science
5 years ago

Polarizable force field development for lipids and their efficient applications in membrane proteins

Polarizable force field development for lipids and their efficient applications in membrane proteins
Liaoran Cao, Guohui Li, Xiangda Peng, Huiying Chu
Polarizable force fields have been developed due to the intrinsic problem of additive force fields in modeling electrostatic interactions. Because of the capability to accurately describe the behavior of systems with significant changes in their electrostatic environments, polarizable force fields might be a decent tool to study membrane-related systems, such as lipid bilayers, though not so much progresses have been made. In this overview article we described the developments of a variety of polarizable force fields, including the corresponding theories, benchmark examples, and more specifically we were focused on the applications on lipid membranes. For further resources related to this article, please visit the WIREs website. The ball-and-stick scheme of a lipid bilayer molecule and its corresponding electrostatic potential surface under polarizable force field.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/wcms.1312

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