ArticleJournal of chemical theory and computation2021
Q-Force: Quantum Mechanically Augmented Molecular Force Fields.
Article in Journal of chemical theory and computation, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 28 papers.
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Who cites it
28 citing papers in PubMed.
- From GROMACS Molecular Dynamics Simulations to Electronic Absorption Spectra: A Tutorial for Small Molecules in Organic Solvents.Journal of chemical education · 2026Article
- A Graph-Based Machine Learning Framework to Assign Empirical Interaction Parameters for Novel Molecules.Journal of computational chemistry · 2026Article
- Article
- Fast Fourier Transform Enables Automated Parametrization of Complex Dihedral Potentials in All-Atom and Coarse-Grained Force Fields.Journal of chemical information and modeling · 2026Article
- From possibility to precision in macromolecular ensemble prediction.Nature methods · 2026Review
- Automated Force Field Developer and Optimizer Platform: Torsion Reparameterization.Journal of chemical information and modeling · 2026Article
- Efficient Calculation of Electrostatic Energies for Large-Scale Nonadiabatic Molecular Dynamics in a Site Basis.Journal of chemical theory and computation · 2026Article
- Quantum Chemistry Calculations of Circularly Polarized Luminescence (CPL): From Spectral Modeling to Molecular Design.Chemical reviews · 2025Review
- Flexible, nonfused sulfone functionalized polymer with enhanced active site access for photocatalytic sacrificial hydrogen evolution.Science advances · 2025Article
- PolyPal: A Python Package for Molecular Dynamics Simulation of Amorphous Polymers.Journal of chemical theory and computation · 2025Article
- From Apo to Ligand-Bound: Unraveling PPARγ-LBD Conformational Shifts via Advanced Molecular Dynamics.ACS omega · 2025Article
- easyPARM: Automated, Versatile, and Reliable Force Field Parameters for Metal-Containing Molecules with Unique Labeling of Coordinating Atoms.Journal of chemical theory and computation · 2025Article
- Unveiling Local Dynamics of a Triptycene-Based Porous Polymer by Solid-State NMR.Macromolecules · 2024Article
- Stereospecific Properties and Intracellular Transport of Novel Intrinsically Fluorescent Neurosteroids.ACS chemical neuroscience · 2024Article
- Synthesis and Characterization of a Novel Intrinsically Fluorescent Analog of Cholesterol with Improved Photophysical Properties.Analytical chemistry · 2024Article
- Non-negligible Outer-Shell Reorganization Energy for Charge Transfer in Nonpolar Systems.Journal of chemical theory and computation · 2024Review
- Simple and Accurate One-Body Energy and Dipole Moment Surfaces for Water and Beyond.The journal of physical chemistry letters · 2024Article
- Capturing chemical reactions inside biomolecular condensates with reactive Martini simulations.Communications chemistry · 2024Article
- A Simple Electron-Density Based Force Field Model for High-Energy Interactions between Atoms and Molecules.The journal of physical chemistry. A · 2024Article
- Molecular Modeling of the Deamidation Reaction in Solution: A Theoretical-Computational Study.The journal of physical chemistry. B · 2023Article
Corrections and comments
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Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The quality of molecular dynamics simulations strongly depends on the accuracy of the underlying force fields (FFs) that determine all intra- and intermolecular interactions of the system. Commonly, transferable FF parameters are determined based on a representative set of small molecules. However, such an approach sacrifices accuracy in favor of generality. In this work, an open-source and automated toolkit named Q-Force is presented, which augments these transferable FFs with molecule-specific bonded parameters and atomic charges that are derived from quantum mechanical (QM) calculations. The molecular fragmentation procedure allows treatment of large molecules (>200 atoms) with a low computational cost. The generated Q-Force FFs can be used at the same computational cost as transferable FFs, but with improved accuracy: We demonstrate this for the vibrational properties on a set of small molecules and for the potential energy surface on a complex molecule (186 atoms) with photovoltaic applications. Overall, the accuracy, user-friendliness, and minimal computational overhead of the Q-Force protocol make it widely applicable for atomistic molecular dynamics simulations.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.