ArticleJournal of chemical theory and computation2019
Deriving Force-Field Parameters from First Principles Using a Polarizable and Higher Order Dispersion Model.
Article in Journal of chemical theory and computation, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 papers.
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Who cites it
13 citing papers in PubMed.
- Permanent electrostatic moments through the lens of atoms: assessing variational Hirshfeld methods.RSC advances · 2026Article
- van der Waals Radii of Free and Bonded Atoms from Hydrogen (Z = 1) to Oganesson (Z = 118).Journal of chemical theory and computation · 2024Article
- Regularized by Physics: Graph Neural Network Parametrized Potentials for the Description of Intermolecular Interactions.Journal of chemical theory and computation · 2023Article
- Perspective on the Current State-of-the-Art of Quantum Computing for Drug Discovery Applications.Journal of chemical theory and computation · 2022Review
- Systematic optimization of a fragment-based force field against experimental pure-liquid properties considering large compound families: application to oxygen and nitrogen compounds.Physical chemistry chemical physics : PCCP · 2021Article
- Deriving a Polarizable Force Field for Biomolecular Building Blocks with Minimal Empirical Calibration.The journal of physical chemistry. B · 2020Article
- Data-Driven Mapping of Gas-Phase Quantum Calculations to General Force Field Lennard-Jones Parameters.Journal of chemical theory and computation · 2020Article
- Atomic Partitioning of the MPn (n = 2, 3, 4) Dynamic Electron Correlation Energy by the Interacting Quantum Atoms Method: A Fast and Accurate Electrostatic Potential Integral Approach.Journal of computational chemistry · 2019Article
- A collection of forcefield precursors for metal-organic frameworks.RSC advances · 2019Article
- Article
- New scaling relations to compute atom-in-material polarizabilities and dispersion coefficients: part 1. Theory and accuracy.RSC advances · 2019Article
- Interactions of Water and Alkanes: Modifying Additive Force Fields to Account for Polarization Effects.Journal of chemical theory and computation · 2019Article
- A QM/MM Derived Polarizable Water Model for Molecular Simulation.Molecules (Basel, Switzerland) · 2018Article
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
In this work we propose a strategy based on quantum mechanical (QM) calculations to parametrize a polarizable force field for use in molecular dynamics (MD) simulations. We investigate the use of multiple atoms-in-molecules (AIM) strategies to partition QM determined molecular electron densities into atomic subregions. The partitioned atomic densities are subsequently used to compute atomic dispersion coefficients from effective exchange-hole-dipole moment (XDM) calculations. In order to derive values for the repulsive van der Waals parameters from first principles, we use a simple volume relation to scale effective atomic radii. Explicit inclusion of higher order dispersion coefficients was tested for a series of alkanes, and we show that combining C
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