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231224s2016 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.24257
|2 doi
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|a pubmed24n0856.xml
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|a (DE-627)NLM256875898
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|a (NLM)26814845
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|a DE-627
|b ger
|c DE-627
|e rakwb
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| 041 |
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|a eng
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| 100 |
1 |
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|a Narth, Christophe
|e verfasserin
|4 aut
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| 245 |
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|a Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles
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|c 2016
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
|b cr
|2 rdacarrier
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|a Date Completed 14.10.2016
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|a Date Revised 11.11.2023
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|a published: Print
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|a Citation Status MEDLINE
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|a Copyright © 2016 Wiley Periodicals, Inc.
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|a 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 ab initio values and has been calibrated on Symmetry-Adapted Perturbation Theory reference data. Various neutral molecular dimers have been tested and results on the complexes of mono- and divalent cations with a water ligand are also provided. Transferability of the correction is adressed in the context of the implementation of the AMOEBA and SIBFA polarizable force fields in the TINKER-HP software. As the choices of the multipolar distribution are discussed, conclusions are drawn for the future penetration-corrected polarizable force fields highlighting the mandatory need of non-spurious procedures for the obtention of well balanced and physically meaningful distributed moments. Finally, scalability and parallelism of the short-range corrected SPME approach are addressed, demonstrating that the damping function is computationally affordable and accurate for molecular dynamics simulations of complex bio- or bioinorganic systems in periodic boundary conditions
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|a Journal Article
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|a Research Support, N.I.H., Extramural
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|a Research Support, Non-U.S. Gov't
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| 650 |
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|a Research Support, U.S. Gov't, Non-P.H.S.
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| 650 |
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|a electrostatics
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| 650 |
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|a energy decomposition analysis
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| 650 |
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|a polarizable force fields
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| 650 |
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|a Cations, Divalent
|2 NLM
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|a Cations, Monovalent
|2 NLM
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|a Solutions
|2 NLM
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|a Water
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|a 059QF0KO0R
|2 NLM
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|a Benzene
|2 NLM
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| 650 |
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|a J64922108F
|2 NLM
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| 700 |
1 |
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|a Lagardère, Louis
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Polack, Étienne
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Gresh, Nohad
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Wang, Qiantao
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Bell, David R
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Rackers, Joshua A
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Ponder, Jay W
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Ren, Pengyu Y
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Piquemal, Jean-Philip
|e verfasserin
|4 aut
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| 773 |
0 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 37(2016), 5 vom: 15. Feb., Seite 494-506
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
1 |
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|g volume:37
|g year:2016
|g number:5
|g day:15
|g month:02
|g pages:494-506
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| 856 |
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|u http://dx.doi.org/10.1002/jcc.24257
|3 Volltext
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|d 37
|j 2016
|e 5
|b 15
|c 02
|h 494-506
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