ArticleJournal of molecular modeling2016
A method for predicting individual residue contributions to enzyme specificity and binding-site energies, and its application to MTH1.
Article in Journal of molecular modeling, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
9 citing papers in PubMed, 19 citations in OpenAlex.
- Synthesis, characterization, and DNA binding of Ni(II), Cu(II), and Zn(II) complexes with a novel N,O-bidentate acylhydrazone.Biometals : an international journal on the role of metal ions in biology, biochemistry, and medicine · 2026Article
- Quantum-Chemical Multiligand Simultaneous Docking of Three-Membered Rings in the Active Site of Butyrylcholinesterase.Current issues in molecular biology · 2026Article
- Computational chemistry methods based on MNDO and tools for improving their accuracy.Journal of molecular modeling · 2026Article
- Prediction of enzyme inhibition (ICJournal of molecular modeling · 2025Article
- A semiempirical method optimized for modeling proteins.Journal of molecular modeling · 2023Article
- In Silico Study, Physicochemical, and In Vitro Lipase Inhibitory Activity ofInternational journal of molecular sciences · 2021Article
- Data Set Augmentation Allows Deep Learning-Based Virtual Screening to Better Generalize to Unseen Target Classes and Highlight Important Binding Interactions.Journal of chemical information and modeling · 2020Article
- An investigation into the applicability of the semiempirical method PM7 for modeling the catalytic mechanism in the enzyme chymotrypsin.Journal of molecular modeling · 2017Article
- Combined Docking with Classical Force Field and Quantum Chemical Semiempirical Method PM7.Advances in bioinformatics · 2017Article
Corrections and comments
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Authors and funding
1 author at 1 institution in 1 country.
Funding
Abstract
A new method for predicting the energy contributions to substrate binding and to specificity has been developed. Conventional global optimization methods do not permit the subtle effects responsible for these properties to be modeled with sufficient precision to allow confidence to be placed in the results, but by making simple alterations to the model, the precisions of the various energies involved can be improved from about ±2 kcal mol
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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.