Accurate Treatments Of Electrostatics For Computer Simulations Of Biological Systems A Brief Survey Of Developments And Existing Problems Project Supported By The National Natural Science Foundation Of China Grant Nos 91127015 And 21522304 And The Open Project From The State Key Laboratory Of Theoretical Physics And The Innovation Project From The State Key Laboratory Of Supramolecular Structure And Materials
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Accurate Treatments Of Electrostatics For Computer Simulations Of Biological Systems A Brief Survey Of Developments And Existing Problems Project Supported By The National Natural Science Foundation Of China Grant Nos 91127015 And 21522304 And The Open Project From The State Key Laboratory Of Theoretical Physics And The Innovation Project From The State Key Laboratory Of Supramolecular Structure And Materials
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Author :
language : en
Publisher:
Release Date : 2015
Accurate Treatments Of Electrostatics For Computer Simulations Of Biological Systems A Brief Survey Of Developments And Existing Problems Project Supported By The National Natural Science Foundation Of China Grant Nos 91127015 And 21522304 And The Open Project From The State Key Laboratory Of Theoretical Physics And The Innovation Project From The State Key Laboratory Of Supramolecular Structure And Materials written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015 with categories.
Abstract: 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 longranged 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.