Accurate Biomolecular Simulations Account for Electronic Polarization

In this perspective, we discuss where and how accounting for electronic many-body polarization affects the accuracy of classical molecular dynamics simulations of biomolecules. While the effects of electronic polarization are highly pronounced for molecules with an opposite total charge, they are al...

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Detalles Bibliográficos
Autores principales: Melcr, Josef, Piquemal, Jean-Philip
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2019
Materias:
Molecular Biosciences
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6904368/
https://www.ncbi.nlm.nih.gov/pubmed/31867342
http://dx.doi.org/10.3389/fmolb.2019.00143

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6904368/
https://www.ncbi.nlm.nih.gov/pubmed/31867342
http://dx.doi.org/10.3389/fmolb.2019.00143

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