Hydrolysis Mechanism of Carbamate Methomyl by a Novel Esterase PestE: A QM/MM Approach.

Zijian Wang, Qingzhu Zhang, Guoqiang Wang, Wenxing Wang, Qiao Wang

Open access · goldAbstract read

In one paragraph

Article in International journal of molecular sciences, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

0numbers the graph read from it

0cells of the map it votes in

0citing papers in PubMed

0.7field-weighted citation impact, top 35% 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

0 citing papers in PubMed, 6 citations in OpenAlex.

No citing paper in PubMed yet.

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

5 authors at 1 institution in 1 country.

Zijian WangBig Data Research Center for Ecology and Environment, Environment Research Institute, Shandong University, Qingdao 266003, China.

Qingzhu ZhangBig Data Research Center for Ecology and Environment, Environment Research Institute, Shandong University, Qingdao 266003, China.

Guoqiang WangBig Data Research Center for Ecology and Environment, Environment Research Institute, Shandong University, Qingdao 266003, China.

Wenxing WangBig Data Research Center for Ecology and Environment, Environment Research Institute, Shandong University, Qingdao 266003, China.

Qiao WangBig Data Research Center for Ecology and Environment, Environment Research Institute, Shandong University, Qingdao 266003, China.

Shandong University · CN

Funding

National Natural Science Foundation of China 22236004

6 · The paper itself

Abstract

Methomyl is one of the most important carbamates that has caused potential hazardous effects on both human beings and the environment. Here, we systematically investigated the hydrolysis mechanism of methomyl catalyzed by esterase PestE using molecular dynamics simulations (MD) and quantum mechanics/molecular mechanics (QM/MM) calculations. The hydrolysis mechanism involves two elementary steps: (Ⅰ) serine-initiated nucleophilic attack and (Ⅱ) C-O bond cleavage. Our work elicits the atomic level details of the hydrolysis mechanism and free energy profiles along the reaction pathway. The Boltzmann-weighted average potential barriers are 19.1 kcal/mol and 7.5 kcal/mol for steps Ⅰ and Ⅱ, respectively. We identified serine-initiated nucleophilic attack as the rate determining-step. The deep learning-based

Indexed as

EsterasesMolecular Dynamics SimulationCarbamatesHumansHydrolysisMethomylQuantum TheoryCarbamatesEsterasesMethomylbiotransformationesterasehydrolysismethomylmolecular dynamicsnucleophilic attackquantum mechanics/molecular mechanics

Identifiers

PMID36613879

DOI10.3390/ijms24010433

PMCPMC9820155

OpenAlexW4313327839

What OpenQuestion holds

Textmetadata

LicenceCC BY

Read underepoch 390

Registered trials

None linked

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.