ArticleJournal of chemical theory and computation2014
Quantum Mechanical Calculation of Noncovalent Interactions: A Large-Scale Evaluation of PMx, DFT, and SAPT Approaches.
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 21 papers.
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Who cites it
21 citing papers in PubMed.
- Descriptor-Guided Design of High-Efficiency Narrowband Phosphorescent Probes for Bioimaging.JACS Au · 2026Article
- Therapeutic Perspectives of SIRT6 Regulation: Computational Analysis of Activation and Inhibition by Bioactive Molecules.Journal of molecular recognition : JMR · 2026Article
- Molecular Insights into the Interaction of Orexin 1 Receptor Antagonists: A Comprehensive Study Using Classical and Quantum Computational Methods.Molecules (Basel, Switzerland) · 2025Article
- A structural role for tryptophan in proteins, and the ubiquitous Trp CActa crystallographica. Section D, Structural biology · 2024Article
- Quantum biochemical analysis of the TtgR regulator and effectors.Scientific reports · 2024Article
- Relation between Halogen Bond Strength and IR and NMR Spectroscopic Markers.Molecules (Basel, Switzerland) · 2023Article
- Atropostatin: Design and Total Synthesis of an Atropisomeric Lactone-Atorvastatin Prodrug.Molecules (Basel, Switzerland) · 2023Article
- Regularized by Physics: Graph Neural Network Parametrized Potentials for the Description of Intermolecular Interactions.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
- Conformational design concepts for anions in ionic liquids.Chemical science · 2020Article
- AMOEBA+ Classical Potential for Modeling Molecular Interactions.Journal of chemical theory and computation · 2019Article
- Alternated Branching Ratios by Anomaly in Collision-Induced Dissociation of Proton-Bound Hoogsteen Base Pairs of 1-Methylcytosine with 1-Methylguanine and 9-Methylguanine.Journal of the American Society for Mass Spectrometry · 2019Article
- Polymorphism of hydrogen-bonded star mesogens - a combinatorial DFT-D and FT-IR spectroscopy study.RSC advances · 2019Article
- Cation-π interactions in protein-ligand binding: theory and data-mining reveal different roles for lysine and arginine.Chemical science · 2018Article
- Discovering the stacking landscape of a pyridine-pyridine system.Journal of molecular modeling · 2017Article
- Attractive Interactions between Heteroallenes and the Cucurbituril Portal.Journal of the American Chemical Society · 2017Article
- Quantum Chemical Modeling of Hydrogen Bonding in Ionic Liquids.Topics in current chemistry (Cham) · 2017Review
- Recent Progress in Treating Protein-Ligand Interactions with Quantum-Mechanical Methods.International journal of molecular sciences · 2016Review
- Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications.Chemical reviews · 2016Review
- Nucleic acid reactivity: challenges for next-generation semiempirical quantum models.Journal of computational chemistry · 2015Article
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Authors and funding
3 authors.
Funding
Abstract
Quantum mechanical (QM) calculations of noncovalent interactions are uniquely useful as tools to test and improve molecular mechanics force fields and to model the forces involved in biomolecular binding and folding. Because the more computationally tractable QM methods necessarily include approximations, which risk degrading accuracy, it is essential to evaluate such methods by comparison with high-level reference calculations. Here, we use the extensive Benchmark Energy and Geometry Database (BEGDB) of CCSD(T)/CBS reference results to evaluate the accuracy and speed of widely used QM methods for over 1200 chemically varied gas-phase dimers. In particular, we study the semiempirical PM6 and PM7 methods; density functional theory (DFT) approaches B3LYP, B97-D, M062X, and ωB97X-D; and symmetry-adapted perturbation theory (SAPT) approach. For the PM6 and DFT methods, we also examine the effects of post hoc corrections for hydrogen bonding (PM6-DH+, PM6-DH2), halogen atoms (PM6-DH2X), and dispersion (DFT-D3 with zero and Becke-Johnson damping). Several orders of the SAPT expansion are also compared, ranging from SAPT0 up to SAPT2+3, where computationally feasible. We find that all DFT methods with dispersion corrections, as well as SAPT at orders above SAPT2, consistently provide dimer interaction energies within 1.0 kcal/mol RMSE across all systems. We also show that a linear scaling of the perturbative energy terms provided by the fast SAPT0 method yields similar high accuracy, at particularly low computational cost. The energies of all the dimer systems from the various QM approaches are included in the Supporting Information, as are the full SAPT2+(3) energy decomposition for a subset of over 1000 systems. The latter can be used to guide the parametrization of molecular mechanics force fields on a term-by-term basis.
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