期刊
CHINESE PHYSICS B
卷 24, 期 12, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/1674-1056/24/12/120201
关键词
Ewald sum; local molecular field theory; symmetry-preserving mean field theory
资金
- National Natural Science Foundation of China [91127015, 21522304]
- State Key Laboratory of Theoretical Physics
- State Key Laboratory of Supramolecular Structure and Materials
Modern computer simulations of biological systems often involve an explicit treatment of the complex interactions among a large number of molecules. While it is straightforward to compute the short-ranged Van der Waals interaction in classical molecular dynamics simulations, it has been a long-lasting issue to develop accurate methods for the long-ranged Coulomb interaction. In this short review, we discuss three types of methodologies for the accurate treatment of electrostatics in simulations of explicit molecules: truncation-type methods, Ewald-type methods, and mean-field-type methods. Throughout the discussion, we brief the formulations and developments of these methods, emphasize the intrinsic connections among the three types of methods, and focus on the existing problems which are often associated with the boundary conditions of electrostatics. This brief survey is summarized with a short perspective on future trends along the method developments and applications in the field of biological simulations.
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