ReviewComputational and structural biotechnology journal2015
Enhanced semiempirical QM methods for biomolecular interactions.
Review in Computational and structural biotechnology journal, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
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Who cites it
14 citing papers in PubMed.
- Computation of Protein-Ligand Binding Free Energies with a Quantum Mechanics-Based Mining Minima Algorithm.Journal of chemical theory and computation · 2025Article
- CombiningRSC advances · 2024Article
- Quantum Mechanical Assessment of Protein-Ligand Hydrogen Bond Strength Patterns: Insights from Semiempirical Tight-Binding and Local Vibrational Mode Theory.International journal of molecular sciences · 2023Article
- Article
- Thermochemical and Quantum Descriptor Calculations for Gaining Insight into Ricin Toxin A (RTA) Inhibitors.ACS omega · 2021Article
- Robust Atomistic Modeling of Materials, Organometallic, and Biochemical Systems.Angewandte Chemie (International ed. in English) · 2020Article
- What is semiempirical molecular orbital theory approximating?Journal of molecular modeling · 2019Article
- Semiempirical Quantum-Chemical Methods with Orthogonalization and Dispersion Corrections.Journal of chemical theory and computation · 2019Article
- Article
- 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
- Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Theory, Implementation, and Parameters.Journal of chemical theory and computation · 2016Article
- Predicting the relative binding affinity of mineralocorticoid receptor antagonists by density functional methods.Journal of computer-aided molecular design · 2015Article
- Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization.The Journal of chemical physics · 2015Article
Corrections and comments
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Recent successes and failures of the application of 'enhanced' semiempirical QM (SQM) methods are reviewed in the light of the benefits and backdraws of adding dispersion (D) and hydrogen-bond (H) correction terms. We find that the accuracy of SQM-DH methods for non-covalent interactions is very often reported to be comparable to dispersion-corrected density functional theory (DFT-D), while computation times are about three orders of magnitude lower. SQM-DH methods thus open up a possibility to simulate realistically large model systems for problems both in life and materials science with comparably high accuracy.
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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.