title: Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles.
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 periodic boundary conditions.
authors.affiliation: UPMC Univ. Paris 06, UMR 7616, Laboratoire de Chimie Théorique, F-75005, Paris, France.
authors.forename: Christophe
authors.initials: C
authors.lastname: Narth
authors.affiliation: UPMC Univ. Paris 06, Institut du Calcul et de la Simulation, F-75005, Paris, France.
authors.forename: Louis
authors.initials: L
authors.lastname: Lagardère
authors.affiliation: UPMC Univ. Paris 06, UMR 7616, Laboratoire de Chimie Théorique, F-75005, Paris, France.|UPMC Univ. Paris 06, UMR 7598, Laboratoire Jacques-Louis Lions, F-75005, Paris, France.
authors.forename: Étienne
authors.initials: É
authors.lastname: Polack
authors.affiliation: UPMC Univ. Paris 06, UMR 7616, Laboratoire de Chimie Théorique, F-75005, Paris, France.|Chemistry and Biology Nucleo(s)tides and immunology for Therapy (CBNIT), UMR 8601 CNRS, UFR Biomédicale, Paris, 75006, France.
authors.forename: Nohad
authors.initials: N
authors.lastname: Gresh
authors.affiliation: Department of Biomedical Engineering, The University of Texas at Austin, Texas, 78712.
authors.forename: Qiantao
authors.initials: Q
authors.lastname: Wang
authors.affiliation: Department of Biomedical Engineering, The University of Texas at Austin, Texas, 78712.
authors.forename: David R
authors.initials: DR
authors.lastname: Bell
authors.affiliation: Computational and Molecular Biophysics Program, Washington University, St. Louis, Missouri, 63110.
authors.forename: Joshua A
authors.initials: JA
authors.lastname: Rackers
authors.affiliation: Department of Chemistry, Washington University in St. Louis, St. Louis, Missouri, 63130.
authors.forename: Jay W
authors.initials: JW
authors.lastname: Ponder
authors.affiliation: Department of Biomedical Engineering, The University of Texas at Austin, Texas, 78712.
authors.forename: Pengyu Y
authors.initials: PY
authors.lastname: Ren
authors.affiliation: UPMC Univ. Paris 06, UMR 7616, Laboratoire de Chimie Théorique, F-75005, Paris, France.
authors.forename: Jean-Philip
authors.initials: JP
authors.lastname: Piquemal
mesh_terms: D016880:Anisotropy; D001554:Benzene / Q000737:chemistry*; D002413:Cations, Divalent; D002414:Cations, Monovalent; D019281:Dimerization; D007700:Kinetics; D055595:Mechanical Phenomena; D056004:Molecular Dynamics Simulation; D011789:Quantum Theory; D012984:Software; D012996:Solutions; D055672:Static Electricity; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
chemical_list: D002413:Cations, Divalent; D002414:Cations, Monovalent; D012996:Solutions; D014867:Water; D001554:Benzene
keywords: electrostatics; energy decomposition analysis; polarizable force fields
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