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Toward the correction of effective
electrostatic
forces in explicit-solvent molecular dynamics simulations: restraints on solvent-generated
electrostatic
potential and solvent polarization
作者:
Maria M. Reif (1) Chris Oostenbrink (1) 1. Institute for Molecular Modeling and Simulation
;
University of Natural Resources and Life Sciences
;
Vienna
;
Muthgasse 18
;
1190
;
Vienna
;
Austria
关键词:
Computer simulation
;
Molecular dynamics
;
Electrostatic
artifacts
;
Ion solvation
;
Solvent polarization
刊名:Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
出版者:Springer Berlin / Heidelberg
年:2015
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