Fragmentation-Based Decomposition of a Metalloenzyme-Substrate Interaction: A Case Study for a Lytic Polysaccharide Monooxygenase.

Catalytic Domain Copper / chemistry Metalloproteins / metabolism Mixed Function Oxygenases / chemistry Polysaccharides

Journal

The journal of physical chemistry. B
ISSN: 1520-5207
Titre abrégé: J Phys Chem B
Pays: United States
ID NLM: 101157530

Informations de publication

Date de publication:
28 07 2022
Historique:
pubmed: 15 7 2022
medline: 30 7 2022
entrez: 14 7 2022
Statut: ppublish

Résumé

We present a novel decomposition scheme for electronic interaction energies based on the flexible formulation of fragmentation schemes through fragment combination ranges (FCRs;

Identifiants

DOI: 10.1021/acs.jpcb.2c02883 PMID: 35833656
pubmed: 35833656
doi: 10.1021/acs.jpcb.2c02883
doi:

Substances chimiques

Metalloproteins 0
Polysaccharides 0
Copper 789U1901C5
Mixed Function Oxygenases EC 1.-

Types de publication

Journal Article Research Support, Non-U.S. Gov't

Langues

eng

Sous-ensembles de citation

IM

Pagination

5400-5412

Auteurs

Janine Hellmers (J)

Institute of Physical Chemistry and Electrochemistry, Leibniz University Hannover, 30167 Hannover, Germany.
ORCID: 0000-0002-3488-310X

Erik Donovan Hedegård (ED)

Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, 5230 Odense, Denmark.
ORCID: 0000-0002-3868-1206

Carolin König (C)

Institute of Physical Chemistry and Electrochemistry, Leibniz University Hannover, 30167 Hannover, Germany.
ORCID: 0000-0001-8931-4337

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Classifications MeSH

questionsmedicales.fr › Phénomènes chimiques › Phénomènes biochimiques › Conformation moléculaire › Conformation des protéines › Éléments structuraux des protéines › Domaine catalytique › Fragmentation-Based Decomposition of a...
questionsmedicales.fr › Produits chimiques inorganiques › Métaux › Métaux lourds › Cuivre › Fragmentation-Based Decomposition of a...
questionsmedicales.fr › Acides aminés, peptides et protéines › Protéines › Métalloprotéines › Fragmentation-Based Decomposition of a...
questionsmedicales.fr › Enzymes et coenzymes › Enzymes › Oxidoreductases › Oxygénases › Mixed function oxygenases › Fragmentation-Based Decomposition of a...
questionsmedicales.fr › Glucides › Polyosides › Fragmentation-Based Decomposition of a...