Simulation insights into the lipase adsorption on zeolitic imidazolate framework-8.

Adsorption Zeolites Lipase Molecular Dynamics Simulation Enzymes, Immobilized / metabolism
Adsorption orientation Lipase immobilization Molecular simulation Protein adsorption Zeolitic imidazolate framework

Journal

Colloids and surfaces. B, Biointerfaces
ISSN: 1873-4367
Titre abrégé: Colloids Surf B Biointerfaces
Pays: Netherlands
ID NLM: 9315133

Informations de publication

Date de publication:
Nov 2023
Historique:
received: 06 07 2023
revised: 02 09 2023
accepted: 09 09 2023
medline: 3 11 2023
pubmed: 15 9 2023
entrez: 14 9 2023
Statut: ppublish

Résumé

Zeolitic imidazolate frameworks (ZIFs) have recently emerged as immobilization matrices for biomolecules, most notably enzymes. Understanding the key factors that dominate the enzyme's catalytic activity on/in ZIFs is crucial for the development of new immobilization matrices. In this work, a combination of the parallel tempering Monte Carlo simulation and all-atom molecular dynamics simulation is performed to study the orientation and conformation of the Candida rugose lipase (CRL) adsorbed on oppositely charged and neutral ZIF-8 (i.e., ZIF-8-COOH, ZIF-8-NH

Identifiants

DOI: 10.1016/j.colsurfb.2023.113540 PMID: 37708590
pubmed: 37708590
pii: S0927-7765(23)00418-6
doi: 10.1016/j.colsurfb.2023.113540
pii:
doi:

Substances chimiques

Zeolites 1318-02-1
Lipase EC 3.1.1.3
Enzymes, Immobilized 0

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Pagination

113540

Informations de copyright

Copyright © 2023 Elsevier B.V. All rights reserved.

Déclaration de conflit d'intérêts

Declaration of Competing Interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

Auteurs

Haokang He (H)

Key Laboratory for Green Chemical Process of Ministry of Education, Hubei Key Laboratory for Novel Reactor and Green Chemistry Technology, School of Chemical Engineering and Pharmacy, Wuhan Institute of Technology, Wuhan 430205, PR China.

Lin Li (L)

Key Laboratory for Green Chemical Process of Ministry of Education, Hubei Key Laboratory for Novel Reactor and Green Chemistry Technology, School of Chemical Engineering and Pharmacy, Wuhan Institute of Technology, Wuhan 430205, PR China.

Yongsheng Wu (Y)

Key Laboratory for Green Chemical Process of Ministry of Education, Hubei Key Laboratory for Novel Reactor and Green Chemistry Technology, School of Chemical Engineering and Pharmacy, Wuhan Institute of Technology, Wuhan 430205, PR China.

Daohui Zhao (D)

Hubei Key Laboratory for Novel Reactor and Green Chemistry Technology, College of Chemistry and Chemical Engineering, Hubei University, Wuhan 430205, PR China.

Jie Liu (J)

Key Laboratory for Green Chemical Process of Ministry of Education, Hubei Key Laboratory for Novel Reactor and Green Chemistry Technology, School of Chemical Engineering and Pharmacy, Wuhan Institute of Technology, Wuhan 430205, PR China. Electronic address: ljie@wit.edu.cn.

Jian Zhou (J)

School of Chemistry and Chemical Engineering, Guangdong Provincial Key Lab for Green Chemical Product Technology, South China University of Technology, Guangzhou 510640, PR China. Electronic address: jianzhou@scut.edu.cn.

Articles similaires

Atomic view of photosynthetic metabolite permeability pathways and confinement in synthetic carboxysome shells.

Daipayan Sarkar, Christopher Maffeo, Markus Sutter et al.
1.00
Photosynthesis Ribulose-Bisphosphate Carboxylase Carbon Dioxide Molecular Dynamics Simulation Cyanobacteria

Drug repurposing against fucosyltransferase-2 via docking, STD-NMR, and molecular dynamic simulation studies.

Muhammad Atif, Humaira Zafar, Atia-Tul- Wahab et al.
1.00
Fucosyltransferases Drug Repositioning Molecular Docking Simulation Molecular Dynamics Simulation Humans

A head-to-head comparison of MM/PBSA and MM/GBSA in predicting binding affinities for the CB

Mei Qian Yau, Clarence W Y Liew, Jing Hen Toh et al.
1.00
Receptor, Cannabinoid, CB1 Ligands Molecular Dynamics Simulation Protein Binding Thermodynamics

Amyloid accelerator polyphosphate fits as the mystery density in α-synuclein fibrils.

Philipp Huettemann, Pavithra Mahadevan, Justine Lempart et al.
1.00
Polyphosphates alpha-Synuclein Humans Amyloid Molecular Dynamics Simulation

Classifications MeSH

questionsmedicales.fr › Phénomènes chimiques › Adsorption › Simulation insights into the lipase adsorption...
questionsmedicales.fr › Produits chimiques inorganiques › Composés du silicium › Silice › Acide silicique › Silicates › Silicates d'aluminium › Zéolites › Simulation insights into the lipase adsorption...
questionsmedicales.fr › Enzymes et coenzymes › Enzymes › Hydrolases › Esterases › Carboxylic ester hydrolases › Triacylglycerol lipase › Simulation insights into the lipase adsorption...
questionsmedicales.fr › Sciences de l'information › Méthodologies informatiques › Simulation numérique › Simulation de dynamique moléculaire › Simulation insights into the lipase adsorption...
questionsmedicales.fr › Acides aminés, peptides et protéines › Protéines › Protéines immobilisées › Enzymes immobilisées › Simulation insights into the lipase adsorption...