Document Detail


Electrostatics interactions in classical simulations.
MedLine Citation:
PMID:  23034752     Owner:  NLM     Status:  In-Data-Review    
Abstract/OtherAbstract:
Electrostatic interactions are crucial for both the accuracy and performance of atomistic biomolecular simulations. In this chapter we review well-established methods and current developments aiming at efficiency and accuracy. Specifically, we review the classical Ewald summations, particle-particle particle-method particle-method Ewald algorithms, multigrid, fast multipole, and local methods. We also highlight some recent developments targeting more accurate, yet classical, representation of the molecular charge distribution.
Authors:
G Andrés Cisneros; Volodymyr Babin; Celeste Sagui
Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  Methods in molecular biology (Clifton, N.J.)     Volume:  924     ISSN:  1940-6029     ISO Abbreviation:  Methods Mol. Biol.     Publication Date:  2013  
Date Detail:
Created Date:  2012-10-04     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9214969     Medline TA:  Methods Mol Biol     Country:  United States    
Other Details:
Languages:  eng     Pagination:  243-70     Citation Subset:  IM    
Affiliation:
Department of Chemistry, Wayne State University, Detroit, MI, USA.
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