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Long-ranged contributions to solvation free energies from theory and short-ranged models

Long-standing problems associated with long-ranged electrostatic interactions have plagued theory and simulation alike. Traditional lattice sum (Ewald-like) treatments of Coulomb interactions add significant overhead to computer simulations and can produce artifacts from spurious interactions betwee...

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Pubblicato in:Proc Natl Acad Sci U S A
Autori principali: Remsing, Richard C., Liu, Shule, Weeks, John D.
Natura: Artigo
Lingua:Inglês
Pubblicazione: National Academy of Sciences 2016
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Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC4801310/
https://ncbi.nlm.nih.gov/pubmed/26929375
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.1521570113
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