ArticleBiomolecules2013
Quantum mechanical modeling: a tool for the understanding of enzyme reactions.
Article in Biomolecules, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed.
- How Does Genetic Information Enable Life?Bulletin of mathematical biology · 2026Article
- Decoding Drug Discovery: Exploring A-to-Z In Silico Methods for Beginners.Applied biochemistry and biotechnology · 2025Review
- Exploring Bacillus species xylanases for industrial applications: screening via thermostability and reaction modelling.Journal of molecular modeling · 2024Article
- Complement component factor B has thrombin-like activity.Biochemical and biophysical research communications · 2021Article
- Protein Predictive Modeling and Simulation of Mutations of Presenilin-1 Familial Alzheimer's Disease on the Orthosteric Site.Frontiers in molecular biosciences · 2021Article
- Structural Predictive Model of Presenilin-2 Protein and Analysis of Structural Effects of Familial Alzheimer's Disease Mutations.Biochemistry research international · 2021Article
- An investigation into the applicability of the semiempirical method PM7 for modeling the catalytic mechanism in the enzyme chymotrypsin.Journal of molecular modeling · 2017Article
- Molecular docking as a popular tool in drug design, an in silico travel.Advances and applications in bioinformatics and chemistry : AABC · 2016Review
Corrections and comments
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Most enzyme reactions involve formation and cleavage of covalent bonds, while electrostatic effects, as well as dynamics of the active site and surrounding protein regions, may also be crucial. Accordingly, special computational methods are needed to provide an adequate description, which combine quantum mechanics for the reactive region with molecular mechanics and molecular dynamics describing the environment and dynamic effects, respectively. In this review we intend to give an overview to non-specialists on various enzyme models as well as established computational methods and describe applications to some specific cases. For the treatment of various enzyme mechanisms, special approaches are often needed to obtain results, which adequately refer to experimental data. As a result of the spectacular progress in the last two decades, most enzyme reactions can be quite precisely treated by various computational methods.
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Registered trials
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