ArticleJournal of chemical theory and computation2014
Parametrization of an Orbital-Based Linear-Scaling Quantum Force Field for Noncovalent Interactions.
Article in Journal of chemical theory and computation, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 papers.
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Who cites it
17 citing papers in PubMed.
- Multipole Expansion of Atomic Electron Density Fluctuation Interactions in the Density-Functional Tight-Binding Method.Journal of chemical theory and computation · 2023Article
- Alchemical Binding Free Energy Calculations in AMBER20: Advances and Best Practices for Drug Discovery.Journal of chemical information and modeling · 2020Article
- Development of a Robust Indirect Approach for MM → QM Free Energy Calculations That Combines Force-Matched Reference Potential and Bennett's Acceptance Ratio Methods.Journal of chemical theory and computation · 2019Article
- Intermolecular interactions in the condensed phase: Evaluation of semi-empirical quantum mechanical methods.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
- Ambient-Potential Composite Ewald Method for ab Initio Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulation.Journal of chemical theory and computation · 2016Article
- Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications.Chemical reviews · 2016Review
- VR-SCOSMO: A smooth conductor-like screening model with charge-dependent radii for modeling chemical reactions.The Journal of chemical physics · 2016Article
- Charge-dependent many-body exchange and dispersion interactions in combined QM/MM simulations.The Journal of chemical physics · 2015Article
- Nucleic acid reactivity: challenges for next-generation semiempirical quantum models.Journal of computational chemistry · 2015Article
- Multipolar Ewald methods, 2: applications using a quantum mechanical force field.Journal of chemical theory and computation · 2015Article
- Multipolar Ewald methods, 1: theory, accuracy, and performance.Journal of chemical theory and computation · 2015Article
- Multiscale methods for computational RNA enzymology.Methods in enzymology · 2015Article
- Molecular simulation of water and hydration effects in different environments: challenges and developments for DFTB based models.The journal of physical chemistry. B · 2014Article
- Recent advances toward a general purpose linear-scaling quantum force field.Accounts of chemical research · 2014Article
- Explicit polarization: a quantum mechanical framework for developing next generation force fields.Accounts of chemical research · 2014Article
- Improved parameterization of interatomic potentials for rare gas dimers with density-based energy decomposition analysis.The Journal of chemical physics · 2014Article
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Authors and funding
4 authors.
Funding
Abstract
We parametrize a linear-scaling quantum mechanical force field called mDC for the accurate reproduction of nonbonded interactions. We provide a new benchmark database of accurate ab initio interactions between sulfur-containing molecules. A variety of nonbond databases are used to compare the new mDC method with other semiempirical, molecular mechanical, ab initio, and combined semiempirical quantum mechanical/molecular mechanical methods. It is shown that the molecular mechanical force field significantly and consistently reproduces the benchmark results with greater accuracy than the semiempirical models and our mDC model produces errors twice as small as the molecular mechanical force field. The comparisons between the methods are extended to the docking of drug candidates to the Cyclin-Dependent Kinase 2 protein receptor. We correlate the protein-ligand binding energies to their experimental inhibition constants and find that the mDC produces the best correlation. Condensed phase simulation of mDC water is performed and shown to produce O-O radial distribution functions similar to TIP4P-EW.
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