ArticleTheochem2009
Development and application of ab initio QM/MM methods for mechanistic simulation of reactions in solution and in enzymes.
Article in Theochem, 2009. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 20 papers.
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Who cites it
20 citing papers in PubMed.
- Efficient and robust optimization of nuclear and electronic orbitals within the nuclear Hartree product representation.The Journal of chemical physics · 2026Article
- Adaptive Restraints to Accelerate Geometry Optimizations of Large Biomolecular Systems.Journal of computational chemistry · 2025Article
- Recent advances on graphyne and its family members as membrane materials for water purification and desalination.Frontiers in chemistry · 2023Review
- Enzyme Models-From Catalysis to Prodrugs.Molecules (Basel, Switzerland) · 2021Review
- Solvation Free Energy Calculations with Quantum Mechanics/Molecular Mechanics and Machine Learning Models.The journal of physical chemistry. B · 2019Article
- Parametrization of Combined Quantum Mechanical and Molecular Mechanical Methods: Bond-Tuned Link Atoms.Molecules (Basel, Switzerland) · 2018Article
- Molecular Dynamics Simulations with Quantum Mechanics/Molecular Mechanics and Adaptive Neural Networks.Journal of chemical theory and computation · 2018Article
- Editorial: Quantum Mechanical/Molecular Mechanical Approaches for the Investigation of Chemical Systems - Recent Developments and Advanced Applications.Frontiers in chemistry · 2018Article
- Internal force corrections with machine learning for quantum mechanics/molecular mechanics simulations.The Journal of chemical physics · 2017Article
- Multiscale Quantum Mechanics/Molecular Mechanics Simulations with Neural Networks.Journal of chemical theory and computation · 2016Article
- Ambient-Potential Composite Ewald Method for ab Initio Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulation.Journal of chemical theory and computation · 2016Article
- Quantum Mechanics/Molecular Mechanics Method Combined with Hybrid All-Atom and Coarse-Grained Model: Theory and Application on Redox Potential Calculations.Journal of chemical theory and computation · 2016Article
- Recent advances in QM/MM free energy calculations using reference potentials.Biochimica et biophysica acta · 2015Review
- Applications of density functional theory to iron-containing molecules of bioinorganic interest.Frontiers in chemistry · 2014Review
- Modeling catalytic promiscuity in the alkaline phosphatase superfamily.Physical chemistry chemical physics : PCCP · 2013Article
- Pseudobond parameters for QM/MM studies involving nucleosides, nucleotides, and their analogs.The Journal of chemical physics · 2013Article
- Deep UV resonance Raman spectroscopy of β-sheet amyloid fibrils: a QM/MM simulation.The journal of physical chemistry. B · 2011Article
- Ultraviolet spectroscopy of protein backbone transitions in aqueous solution: combined QM and MM simulations.The journal of physical chemistry. B · 2010Article
- Elucidating solvent contributions to solution reactions with ab initio QM/MM methods.The journal of physical chemistry. B · 2010Article
- Development and application of quantum mechanics/molecular mechanics methods with advanced polarizable potentials.Wiley interdisciplinary reviews. Computational molecular scienceArticle
Corrections and comments
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Authors and funding
2 authors.
Funding
Abstract
Determining the free energies and mechanisms of chemical reactions in solution and enzymes is a major challenge. For such complex reaction processes, combined quantum mechanics/molecular mechanics (QM/MM) method is the most effective simulation method to provide an accurate and efficient theoretical description of the molecular system. The computational costs of ab initio QM methods, however, have limited the application of ab initio QM/MM methods. Recent advances in ab initio QM/MM methods allowed the accurate simulation of the free energies for reactions in solution and in enzymes and thus paved the way for broader application of the ab initio QM/MM methods. We review here the theoretical developments and applications of the ab initio QM/MM methods, focusing on the determination of reaction path and the free energies of the reaction processes in solution and enzymes.
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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.