New Angles on Standard Force Fields: Toward a General Approach for Treating Atomic-Level Anisotropy

Van Vleet, Mary J.; Misquitta, Alston J.; Schmidt, J. R.

doi:10.1021/acs.jctc.7b00851

Title: New Angles on Standard Force Fields: Toward a General Approach for Treating Atomic-Level Anisotropy

Journal Article · 21 December 2017 · Journal of Chemical Theory and Computation

DOI: https://doi.org/10.1021/acs.jctc.7b00851 · OSTI ID:1417681

Van Vleet, Mary J. ^[1]; Misquitta, Alston J. ^[2];

^[1]

Univ. of Wisconsin, Madison, WI (United States). Theoretical Chemistry Inst. Dept. of Chemistry
Queen Mary Univ. of London (United Kingdom). Dept. of Physics and Astronomy

Nearly all standard force fields employ the “sum-of-spheres” approximation, which models intermolecular interactions purely in terms of interatomic distances. Nonetheless, atoms in molecules can have significantly nonspherical shapes, leading to interatomic interaction energies with strong orientation dependencies. Neglecting this “atomic-level anisotropy” can lead to significant errors in predicting interaction energies. Herein, we propose a simple, transferable, and computationally efficient model (MASTIFF) whereby atomic-level orientation dependence can be incorporated into ab initio intermolecular force fields. MASTIFF includes anisotropic exchange-repulsion, charge penetration, and dispersion effects, in conjunction with a standard treatment of anisotropic long-range (multipolar) electrostatics. To validate our approach, we benchmark MASTIFF against various sum-of-spheres models over a large library of intermolecular interactions between small organic molecules. MASTIFF achieves quantitative accuracy, with respect to both high-level electronic structure theory and experiment, thus showing promise as a basis for “next-generation” force field development.

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Research Organization:: Univ. of Wisconsin, Madison, WI (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

Grant/Contract Number:: SC0014059; DGE-1256259; CHE-0840494; TG-CHE120088; TG-CHE170079

OSTI ID:: 1417681

Alternate ID(s):: OSTI ID: 1508321

Journal Information:: Journal of Chemical Theory and Computation, Vol. 14, Issue 2; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 22 works

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Web of Science

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Charge Transfer from Regularized Symmetry-Adapted Perturbation Theory Misquitta, Alston J. Journal of Chemical Theory and Computation, Vol. 9, Issue 12 https://doi.org/10.1021/ct400704a	journal	November 2013
Quantum mechanical polarizable force field (QMPFF3): Refinement and validation of the dispersion interaction for aromatic carbon Donchev, A. G.; Galkin, N. G.; Pereyaslavets, L. B. The Journal of Chemical Physics, Vol. 125, Issue 24 https://doi.org/10.1063/1.2403855	journal	December 2006
First-Principles Many-Body Force Fields from the Gas Phase to Liquid: A “Universal” Approach McDaniel, Jesse G.; Schmidt, J. R. The Journal of Physical Chemistry B, Vol. 118, Issue 28 https://doi.org/10.1021/jp501128w	journal	April 2014
Modeling Organochlorine Compounds and the σ-Hole Effect Using a Polarizable Multipole Force Field Mu, Xiaojiao; Wang, Qiantao; Wang, Lee-Ping The Journal of Physical Chemistry B, Vol. 118, Issue 24 https://doi.org/10.1021/jp411671a	journal	February 2014
The Problem of Overfitting Hawkins, Douglas M. Journal of Chemical Information and Computer Sciences, Vol. 44, Issue 1 https://doi.org/10.1021/ci0342472	journal	January 2004
Simplified CCSD(T)-F12 methods: Theory and benchmarks Knizia, Gerald; Adler, Thomas B.; Werner, Hans-Joachim The Journal of Chemical Physics, Vol. 130, Issue 5 https://doi.org/10.1063/1.3054300	journal	February 2009
Catching the role of anisotropic electronic distribution and charge transfer in halogen bonded complexes of noble gases Bartocci, Alessio; Belpassi, Leonardo; Cappelletti, David The Journal of Chemical Physics, Vol. 142, Issue 18 https://doi.org/10.1063/1.4919692	journal	May 2015
A Systematic Nonempirical Method of Deriving Model Intermolecular Potentials for Organic Molecules: Application To Amides Mitchell, John B. O.; Price, Sarah L. The Journal of Physical Chemistry A, Vol. 104, Issue 46 https://doi.org/10.1021/jp002400e	journal	November 2000
Many-body effects are essential in a physically motivated CO ₂ force field Yu, Kuang; Schmidt, J. R. The Journal of Chemical Physics, Vol. 136, Issue 3 https://doi.org/10.1063/1.3672810	journal	January 2012
Towards an accurate intermolecular potential for water Millot, Claude; Stone, Anthony Molecular Physics, Vol. 77, Issue 3 https://doi.org/10.1080/00268979200102541	journal	October 1992
Atomic charge densities generated using an iterative stockholder procedure Lillestolen, Timothy C.; Wheatley, Richard J. The Journal of Chemical Physics, Vol. 131, Issue 14 https://doi.org/10.1063/1.3243863	journal	October 2009
Further refinements of next-generation force fields — Nonempirical localization of off-centered points in molecules Chaudret, Robin; Gresh, Nohad; Cisneros, G. Andrés Canadian Journal of Chemistry, Vol. 91, Issue 9 https://doi.org/10.1139/cjc-2012-0547	journal	September 2013
Many-Body Effects on the Thermodynamics of Fluids, Mixtures, and Nanoconfined Fluids Desgranges, Caroline; Delhommelle, Jerome Journal of Chemical Theory and Computation, Vol. 11, Issue 11 https://doi.org/10.1021/acs.jctc.5b00693	journal	October 2015
Halogen bonding in ligand–receptor systems in the framework of classical force fields Rendine, Stefano; Pieraccini, Stefano; Forni, Alessandra Physical Chemistry Chemical Physics, Vol. 13, Issue 43 https://doi.org/10.1039/c1cp22436k	journal	January 2011
Computational prediction of organic crystal structures and polymorphism Price, S. L. International Reviews in Physical Chemistry, Vol. 27, Issue 3 https://doi.org/10.1080/01442350802102387	journal	July 2008
Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability: theory and applications Lopes, Pedro E. M.; Roux, Benoit; MacKerell, Alexander D. Theoretical Chemistry Accounts, Vol. 124, Issue 1-2 https://doi.org/10.1007/s00214-009-0617-x	journal	August 2009
GEM*: A Molecular Electronic Density-Based Force Field for Molecular Dynamics Simulations Duke, Robert E.; Starovoytov, Oleg N.; Piquemal, Jean-Philip Journal of Chemical Theory and Computation, Vol. 10, Issue 4 https://doi.org/10.1021/ct500050p	journal	March 2014
Trace Flue Gas Contaminants Poison Coordinatively Unsaturated Metal–Organic Frameworks: Implications for CO ₂ Adsorption and Separation Yu, Kuang; Kiesling, Kalin; Schmidt, J. R. The Journal of Physical Chemistry C, Vol. 116, Issue 38 https://doi.org/10.1021/jp307894e	journal	September 2012
State of the Art and Challenges of the ab Initio Theory of Intermolecular Interactions Chałasiński, Grzegorz; Szczȩśniak, Małgorzata M. Chemical Reviews, Vol. 100, Issue 11 https://doi.org/10.1021/cr990048z	journal	November 2000
Dispersion Energy from Density-Functional Theory Description of Monomers Misquitta, Alston J.; Jeziorski, Bogumil; Szalewicz, Krzysztof Physical Review Letters, Vol. 91, Issue 3 https://doi.org/10.1103/PhysRevLett.91.033201	journal	July 2003
Importance of anisotropy in the evaluation of dispersion interactions Krishtal, A.; Vannomeslaeghe, K.; Geldof, D. Physical Review A, Vol. 83, Issue 2 https://doi.org/10.1103/PhysRevA.83.024501	journal	February 2011
Inclusion of the quadrupole moment when describing polarization. The effect of the dipole-quadrupole polarizability Holt, Asbjørn; Karlström, Gunnar Journal of Computational Chemistry, Vol. 29, Issue 12 https://doi.org/10.1002/jcc.20976	journal	April 2008
Nature and magnitude of aromatic base stacking in DNA and RNA: Quantum chemistry, molecular mechanics and experiment Šponer, Jiří; Šponer, Judit E.; Mládek, Arnošt Biopolymers https://doi.org/10.1002/bip.22322	journal	June 2013
Dispersion energies for small organic molecules: first row atoms Misquitta, Alston; Stone, Anthony Molecular Physics, Vol. 106, Issue 12 https://doi.org/10.1080/00268970802258617	journal	June 2008
On the Anisotropy of van der Waals Atomic Radii of O, S, Se, F, Cl, Br, and I Eramian, Hamed; Tian, Yong-Hui; Fox, Zach The Journal of Physical Chemistry A, Vol. 117, Issue 51 https://doi.org/10.1021/jp4077728	journal	December 2013
Carbon Dioxide. The Heat Capacity and Vapor Pressure of the Solid. The Heat of Sublimation. Thermodynamic and Spectroscopic Values of the Entropy Giauque, W. F.; Egan, C. J. The Journal of Chemical Physics, Vol. 5, Issue 1 https://doi.org/10.1063/1.1749929	journal	January 1937
A revision of van der Waals atomic radii for molecular crystals: N, O, F, S, Cl, Se, Br and I bonded to carbon Nyburg, S. C.; Faerman, C. H. Acta Crystallographica Section B Structural Science, Vol. 41, Issue 4 https://doi.org/10.1107/S0108768185002129	journal	August 1985
The Theory of Intermolecular Forces Stone, Anthony Oxford University Press https://doi.org/10.1093/acprof:oso/9780199672394.001.0001	book	January 2013
Comment on “Using Kohn−Sham Orbitals in Symmetry-Adapted Perturbation Theory To Investigate Intermolecular Interactions” Jansen, Georg; Hesselmann, Andreas The Journal of Physical Chemistry A, Vol. 105, Issue 49 https://doi.org/10.1021/jp0112774	journal	December 2001
Fluid-solid equilibrium of carbon dioxide as obtained from computer simulations of several popular potential models: The role of the quadrupole Pérez-Sánchez, G.; González-Salgado, D.; Piñeiro, M. M. The Journal of Chemical Physics, Vol. 138, Issue 8 https://doi.org/10.1063/1.4792443	journal	February 2013
Atomic Level Anisotropy in the Electrostatic Modeling of Lone Pairs for a Polarizable Force Field Based on the Classical Drude Oscillator Harder, Edward; Anisimov, Victor M.; Vorobyov, Igor V. Journal of Chemical Theory and Computation, Vol. 2, Issue 6 https://doi.org/10.1021/ct600180x	journal	August 2006
Key Role of the Polarization Anisotropy of Water in Modeling Classical Polarizable Force Fields Piquemal, Jean-Philip; Chelli, Riccardo; Procacci, Piero The Journal of Physical Chemistry A, Vol. 111, Issue 33 https://doi.org/10.1021/jp072687g	journal	August 2007
A new potential energy surface for the water dimer obtained from separate fits of *ab initio* electrostatic, induction, dispersion and exchange energy contributions Torheyden, Martin; Jansen, Georg Molecular Physics, Vol. 104, Issue 13-14 https://doi.org/10.1080/00268970600679188	journal	July 2006
Some new ideas in the theory of intermolecular forces: anisotropic atom-atom potentials Stone, A. J.; Price, S. L. The Journal of Physical Chemistry, Vol. 92, Issue 12 https://doi.org/10.1021/j100323a006	journal	June 1988
Ab Initio Atom-Atom Potentials Using CAMCASP: Theory and Application to Many-Body Models for the Pyridine Dimer Misquitta, Aj; Stone, Aj American Chemical Society (ACS) https://doi.org/10.17863/cam.6198	journalarticle	January 2016
Calculation of Intermolecular Interaction Energies by Direct Numerical Integration over Electron Densities. 2. An Improved Polarization Model and the Evaluation of Dispersion and Repulsion Energies Gavezzotti, A. The Journal of Physical Chemistry B, Vol. 107, Issue 10 https://doi.org/10.1021/jp022288f	journal	March 2003
Polarizable Force Fields for Proteins Khoruzhii, Oleg; Butin, Oleg; Illarionov, Alexey Protein Modelling https://doi.org/10.1007/978-3-319-09976-7_5	book	January 2014

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Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning Bereau, Tristan; DiStasio, Robert A.; Tkatchenko, Alexandre The Journal of Chemical Physics, Vol. 148, Issue 24 https://doi.org/10.1063/1.5009502	journal	June 2018
Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning Bereau, Tristan; DiStasio, Robert A.; Tkatchenko, Alexandre arXiv https://doi.org/10.48550/arxiv.1710.05871	text	January 2017
Classical Pauli repulsion: An anisotropic, atomic multipole model Rackers, Joshua A.; Ponder, Jay W. The Journal of Chemical Physics, Vol. 150, Issue 8 https://doi.org/10.1063/1.5081060	journal	February 2019

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