ReviewChemical reviews2016
Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications.
Review in Chemical reviews, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 105 papers.
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Who cites it
105 citing papers in PubMed.
- Soft Computing Approaches toward Density-Based Analysis of Many-Electron Systems.ACS physical chemistry Au · 2026Review
- From Detoxified Yam to Bioactive Extracts: Integrated Extraction and In Silico Evidence of Anti-Biofilm Activity ofLife (Basel, Switzerland) · 2026Article
- Article
- Origins of Reactivity in SAM-Utilizing Ribozyme SAMURI-Catalyzed RNA Alkylation.Journal of the American Chemical Society · 2026Article
- Mutant-Selective Binding ofInternational journal of molecular sciences · 2026Article
- Multiscale frameworks for exploring protein energy landscapes: advances in theory and simulation.Journal of biological physics · 2026Review
- Simulation of Self-Assembled Monolayers of Polyalanine α-Helices: Development and Application of an Effective Potential for Film Structure Predictions.ACS applied materials & interfaces · 2026Article
- Residue-Level Affinity Decomposition via Quantum Electron Density: A Multivariable Framework Applied to HIV-1 Protease Inhibitors.The journal of physical chemistry. B · 2026Article
- Cost-Effective Multi-Channel MolOrbImage for Machine-Learned Excited-State Properties of Practical Photofunctional Materials.Journal of chemical theory and computation · 2026Article
- The Role of the Electronic Structure during Protein Folding through Electron Density-Based Quantum Chemical Descriptors.ACS omega · 2026Article
- Quantum-Driven High-Throughput Docking: Advances in Molecular Scoring and Drug Discovery.Methods in molecular biology (Clifton, N.J.) · 2026Review
- Application of Physical and Quantum-Chemical Characteristics of Epoxy-Containing Diluents for Wear-Resistant Epoxy Compositions.Materials (Basel, Switzerland) · 2025Article
- Lifelong Machine Learning Potentials for Chemical Reaction Network Explorations.Journal of chemical theory and computation · 2025Article
- Toward Improving Multiple Time Step QM/MM Simulations with Δ-Machine Learning.The journal of physical chemistry. B · 2025Article
- Challenges in Mechanistic Investigation of a Flexible Aminocatalyst as Demonstrated through Enamine Formation.ChemistryOpen · 2025Article
- Efficient Multistate Free-Energy Calculations with QM/MM Accuracy Using Replica-Exchange Enveloping Distribution Sampling.The journal of physical chemistry. B · 2025Article
- Multiscale Computational Protocols for Accurate Residue Interactions at the Flexible Insulin-Receptor Interface.Journal of chemical information and modeling · 2025Article
- The Effects of Conformational Sampling and QM Region Size in QM/MM Simulations: An Adaptive QM/MM Study With Model Systems.Journal of computational chemistry · 2025Article
- Computation of Protein-Ligand Binding Free Energies with a Quantum Mechanics-Based Mining Minima Algorithm.Journal of chemical theory and computation · 2025Article
- Structure/function of ATP sulfurylase domain of human 3'-phosphoadenosine 5'-phosphosulfate synthase (hPAPSS).Biochemistry and biophysics reports · 2025Article
45 more citing papers are in PubMed but not listed here.
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Authors and funding
4 authors.
Funding
Abstract
Semiempirical (SE) methods can be derived from either Hartree-Fock or density functional theory by applying systematic approximations, leading to efficient computational schemes that are several orders of magnitude faster than ab initio calculations. Such numerical efficiency, in combination with modern computational facilities and linear scaling algorithms, allows application of SE methods to very large molecular systems with extensive conformational sampling. To reliably model the structure, dynamics, and reactivity of biological and other soft matter systems, however, good accuracy for the description of noncovalent interactions is required. In this review, we analyze popular SE approaches in terms of their ability to model noncovalent interactions, especially in the context of describing biomolecules, water solution, and organic materials. We discuss the most significant errors and proposed correction schemes, and we review their performance using standard test sets of molecular systems for quantum chemical methods and several recent applications. The general goal is to highlight both the value and limitations of SE methods and stimulate further developments that allow them to effectively complement ab initio methods in the analysis of complex molecular systems.
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