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Toward the correction of effective electrostatic forces in explicit-solvent
molecular
dynamics
simulation
s: 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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