Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles

We propose a general coupling of the Smooth Particle Mesh Ewald (spme) approach for distributed multipoles to a short-range charge penetration correction modifying the charge-charge, charge-dipole and charge-quadrupole energies. Such an approach significantly improves electrostatics when compared to...

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Bibliographic Details
Published in:J Comput Chem
Main Authors: Narth, Christophe, Lagardère, Louis, Polack, Étienne, Gresh, Nohad, Wang, Qiantao, Bell, David R., Rackers, Joshua A., Ponder, Jay W., Ren, Pengyu Y., Piquemal, Jean-Philip
Format: Artigo
Language:Inglês
Published: 2016
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Article
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC4730919/
https://ncbi.nlm.nih.gov/pubmed/26814845
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.24257
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