Molecular Mechanism of Methanol Inhibition in CALB-Catalyzed Alcoholysis: Analyzing Molecular Dynamics Simulations by a Markov State Model.

Catalysis Ethanol / chemistry Fungal Proteins / antagonists & inhibitors Lipase / antagonists & inhibitors Methanol Molecular Dynamics Simulation

Journal

Journal of chemical theory and computation
ISSN: 1549-9626
Titre abrégé: J Chem Theory Comput
Pays: United States
ID NLM: 101232704

Informations de publication

Date de publication:
12 Oct 2021
Historique:
pubmed: 9 9 2021
medline: 11 1 2022
entrez: 8 9 2021
Statut: ppublish

Résumé

Lipases are widely used enzymes that catalyze hydrolysis and alcoholysis of fatty acid esters. At high concentrations of small alcohols such as methanol or ethanol, many lipases are inhibited by the substrate. The molecular basis of the inhibition of

Identifiants

DOI: 10.1021/acs.jctc.1c00559 PMID: 34494846
pubmed: 34494846
doi: 10.1021/acs.jctc.1c00559
doi:

Substances chimiques

Fungal Proteins 0
Ethanol 3K9958V90M
Lipase EC 3.1.1.3
lipase B, Candida antarctica EC 3.1.1.3
Methanol Y4S76JWI15

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Pagination

6570-6582

Auteurs

Henrique F Carvalho (HF)

Institute of Biochemistry and Technical Biochemistry, University of Stuttgart, Allmandring 31, 70569 Stuttgart, Germany.
ORCID: 0000-0001-8809-1856

Valerio Ferrario (V)

Institute of Biochemistry and Technical Biochemistry, University of Stuttgart, Allmandring 31, 70569 Stuttgart, Germany.

Jürgen Pleiss (J)

Institute of Biochemistry and Technical Biochemistry, University of Stuttgart, Allmandring 31, 70569 Stuttgart, Germany.
ORCID: 0000-0003-1045-8202

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Classifications MeSH

questionsmedicales.fr › Phénomènes chimiques › Catalyse › Molecular Mechanism of Methanol Inhibition in...
questionsmedicales.fr › Composés chimiques organiques › Alcools › Éthanol › Molecular Mechanism of Methanol Inhibition in...
questionsmedicales.fr › Acides aminés, peptides et protéines › Protéines › Protéines fongiques › Molecular Mechanism of Methanol Inhibition in...
questionsmedicales.fr › Enzymes et coenzymes › Enzymes › Hydrolases › Esterases › Carboxylic ester hydrolases › Triacylglycerol lipase › Molecular Mechanism of Methanol Inhibition in...
questionsmedicales.fr › Composés chimiques organiques › Alcools › Méthanol › Molecular Mechanism of Methanol Inhibition in...
questionsmedicales.fr › Sciences de l'information › Méthodologies informatiques › Simulation numérique › Simulation de dynamique moléculaire › Molecular Mechanism of Methanol Inhibition in...