ArticleJournal of molecular modeling2019
Ewald-based methods for Gaussian integral evaluation: application to a new parameterization of GEM.
Article in Journal of molecular modeling, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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9 citing papers in PubMed.
- Improvement of the density fitting approach for the Gaussian electrostatic model via the use of the discrete Picard condition in Tychonov regularization.The Journal of chemical physics · 2025Article
- Automated Refinement of Property-Specific Polarizable Gaussian Multipole Water Models Using Bayesian Black-Box Optimization.Journal of chemical theory and computation · 2025Article
- Performance Tuning of Polarizable Gaussian Multipole Model in Molecular Dynamics Simulations.Journal of chemical theory and computation · 2025Article
- Seamless integration of GEM, a density based-force field, for QM/MM simulations via LICHEM, Psi4, and Tinker-HP.The Journal of chemical physics · 2024Article
- Optimal Scheme to Achieve Energy Conservation in Induced Dipole Models.Journal of chemical theory and computation · 2023Article
- Accurate Reproduction of Quantum Mechanical Many-Body Interactions in Peptide Main-Chain Hydrogen-Bonding Oligomers by the Polarizable Gaussian Multipole Model.Journal of chemical theory and computation · 2022Article
- Improvement of the Gaussian Electrostatic Model by separate fitting of Coulomb and exchange-repulsion densities and implementation of a new dispersion term.The Journal of chemical physics · 2021Article
- Current Status of AMOEBA-IL: A Multipolar/Polarizable Force Field for Ionic Liquids.International journal of molecular sciences · 2020Review
- Development and application of quantum mechanics/molecular mechanics methods with advanced polarizable potentials.Wiley interdisciplinary reviews. Computational molecular scienceArticle
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2 authors.
Funding
Abstract
The development of accurate potentials for computational simulations has been an active area of research. Our group has been involved in the development of the Gaussian electrostatic model (GEM), a force field based on molecular densities. The philosophy of GEM is based on the pioneering work of N. Gresh and co-workers of the reproduction of individual inter-molecular interaction components obtained from quantum mechanical (QM) energy decomposition analysis (EDA). The molecular densities used in GEM are represented by fitting accurate QM molecular densities using auxiliary basis sets (comprised of Hermite Gaussians). The use of these molecular densities results in the need to evaluate a large number of Gaussian integrals. We have previously shown that the particle-mesh Ewald (PME), and fast Fourier Poisson (FFP) methods can be used for efficiently evaluating these types of integrals. Here, we present the latest parameterization of GEM* and its application for an extensive study of PME and FFP for molecular dynamics (MD) simulations using a hybrid version of our potential, GEM*. The temperature dependence of various bulk properties is presented and discussed, as well as the effect of various parameters affecting the performance/accuracy of both methods.
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