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

Journal of Computational Chemistry
Christophe NarthJean-Philip Piquemal

Abstract

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 pe...Continue Reading

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Citations

Jun 25, 2016·Journal of Chemical Theory and Computation·Daniele LocoBenedetta Mennucci
Aug 12, 2016·The Journal of Physical Chemistry. B·Alex AlbaughTeresa Head-Gordon
Apr 22, 2017·Journal of Chemical Theory and Computation·Yuezhi MaoMartin Head-Gordon
Jun 11, 2017·Journal of Computational Chemistry·Matthew HargerPengyu Ren
Feb 7, 2017·Physical Chemistry Chemical Physics : PCCP·Alexander EsserTeresa Head-Gordon
Dec 3, 2016·Physical Chemistry Chemical Physics : PCCP·Joshua A RackersJay W Ponder
Aug 18, 2017·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Timothy J Giese, Darrin M York
May 12, 2016·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Sławomir A BojarowskiPaulina M Dominiak
Sep 9, 2018·The Journal of Chemical Physics·Joshua A RackersJay W Ponder
Dec 24, 2019·Frontiers in Molecular Biosciences·Josef Melcr, Jean-Philip Piquemal
Apr 21, 2021·Journal of Chemical Theory and Computation·Sehr Naseem-KhanJean-Philip Piquemal
Apr 10, 2018·Journal of Chemical Theory and Computation·Xiaojing WuAurélien de la Lande
Oct 26, 2018·Journal of Chemical Theory and Computation·Sławomir A BojarowskiPaulina M Dominiak
Sep 4, 2018·Journal of Chemical Theory and Computation·Joshua A RackersJay W Ponder
Aug 2, 2017·Journal of Chemical Theory and Computation·Daniele LocoJean-Philip Piquemal
Oct 27, 2021·Journal of Chemical Theory and Computation·Joshua A RackersJay W Ponder

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