Two Sides of Quantum-Based Modeling of Enzyme-Catalyzed Reactions: Mechanistic and Electronic Structure Aspects of the Hydrolysis by Glutamate Carboxypeptidase.

Alexandra V Krivitskaya, Maria G Khrenova, Alexander V Nemukhin

Open access · goldAbstract read

In one paragraph

Article in Molecules (Basel, Switzerland), 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.

0numbers the graph read from it

0cells of the map it votes in

3citing papers in PubMed

0.6field-weighted citation impact, top 33% of its field

1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

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.

2 · The registry

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.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

3 citing papers in PubMed, 8 citations in OpenAlex.

Evolution of Ceftriaxone Resistance of Penicillin-Binding Proteins 2 Revealed by Molecular Modeling.International journal of molecular sciences · 2022
Article
Review on the QM/MM Methodologies and Their Application to Metalloproteins.Molecules (Basel, Switzerland) · 2022
Review
Role of water coordination at zinc binding site and its catalytic pathway of dizinc creatininase: insights from quantum cluster approach.Journal of computer-aided molecular design · 2022
Article

4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

3 authors at 2 institutions in 1 country.

Alexandra V KrivitskayaBach Institute of Biochemistry, Federal Research Centre "Fundamentals of Biotechnology" of the Russian Academy of Sciences, 119071 Moscow, Russia.

Maria G KhrenovaBach Institute of Biochemistry, Federal Research Centre "Fundamentals of Biotechnology" of the Russian Academy of Sciences, 119071 Moscow, Russia.

Alexander V NemukhinChemistry Department, M.V. Lomonosov Moscow State University, Leninskie Gory 1/3, 119991 Moscow, Russia.ORCID 0000-0002-4992-6029

Russian Academy of Sciences · RULomonosov Moscow State University · RU

Funding

Russian Science Foundation 18-13-00030

6 · The paper itself

Abstract

We report the results of a computational study of the hydrolysis reaction mechanism of

Indexed as

Antigens, SurfaceCatalysisDipeptidesElectrochemistryGlutamate Carboxypeptidase IIHumansHydrolysisModels, MolecularMolecular Dynamics SimulationPoint MutationQuantum TheoryAntigens, SurfaceDipeptidesFOLH1 protein, humanGlutamate Carboxypeptidase IIisospaglumic acidactive siteGibbs energy profilesglutamate carboxypeptidaseNBOprotein structureQM/MM molecular dynamicsQTAIMreaction mechanism

Identifiers

PMID34684866

DOI10.3390/molecules26206280

PMCPMC8538779

OpenAlexW3205032712

What OpenQuestion holds

Textmetadata

LicenceCC BY

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Registered trials

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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.