ArticleThe Journal of chemical physics2014
An efficient algorithm for multipole energies and derivatives based on spherical harmonics and extensions to particle mesh Ewald.
Article in The Journal of chemical physics, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 23 papers.
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Who cites it
23 citing papers in PubMed.
- Force Field X: A computational microscope to study genetic variation and organic crystals using theory and experiment.The Journal of chemical physics · 2024Article
- A generalized Kirkwood implicit solvent for the polarizable AMOEBA protein model.The Journal of chemical physics · 2023Article
- Development a novel multiepitope DNA vaccine against human SARS coronavirus-2: an immunoinformatic designing study.Turkish journal of biology = Turk biyoloji dergisi · 2022Article
- Polarizable Water Potential Derived from a Model Electron Density.Journal of chemical theory and computation · 2021Article
- Understanding how water models affect the anomalous pressure dependence of their diffusion coefficients.The Journal of chemical physics · 2020Article
- A New Relatively Simple Approach to Multipole Interactions in Either Spherical Harmonics or Cartesians, Suitable for Implementation into Ewald Sums.International journal of molecular sciences · 2019Article
- Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields.Chemical reviews · 2019Review
- Polarizable Force Fields for Biomolecular Simulations: Recent Advances and Applications.Annual review of biophysics · 2019Review
- Force Fields for Small Molecules.Methods in molecular biology (Clifton, N.J.) · 2019Article
- On the convergence of multi-scale free energy simulations.Molecular simulation · 2018Article
- Mapping the Drude polarizable force field onto a multipole and induced dipole model.The Journal of chemical physics · 2017Article
- Quantum mechanical force fields for condensed phase molecular simulations.Journal of physics. Condensed matter : an Institute of Physics journal · 2017Article
- OpenMM 7: Rapid development of high performance algorithms for molecular dynamics.PLoS computational biology · 2017Article
- Article
- Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge.Journal of computer-aided molecular design · 2016Article
- An empirical extrapolation scheme for efficient treatment of induced dipoles.The Journal of chemical physics · 2016Article
- Isotropic periodic sum for multipole interactions and a vector relation for calculation of the Cartesian multipole tensor.The Journal of chemical physics · 2016Article
- Advanced Potential Energy Surfaces for Molecular Simulation.The journal of physical chemistry. B · 2016Review
- Ambient-Potential Composite Ewald Method for ab Initio Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulation.Journal of chemical theory and computation · 2016Article
- Computational scheme for pH-dependent binding free energy calculation with explicit solvent.Protein science : a publication of the Protein Society · 2016Article
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4 authors.
Funding
Abstract
Next-generation molecular force fields deliver accurate descriptions of non-covalent interactions by employing more elaborate functional forms than their predecessors. Much work has been dedicated to improving the description of the electrostatic potential (ESP) generated by these force fields. A common approach to improving the ESP is by augmenting the point charges on each center with higher-order multipole moments. The resulting anisotropy greatly improves the directionality of the non-covalent bonding, with a concomitant increase in computational cost. In this work, we develop an efficient strategy for enumerating multipole interactions, by casting an efficient spherical harmonic based approach within a particle mesh Ewald (PME) framework. Although the derivation involves lengthy algebra, the final expressions are relatively compact, yielding an approach that can efficiently handle both finite and periodic systems without imposing any approximations beyond PME. Forces and torques are readily obtained, making our method well suited to modern molecular dynamics simulations.
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