Active site dynamics and catalytic mechanism in arabinan hydrolysis catalyzed by GH43 endo-arabinanase from QM/MM molecular dynamics simulation and potential energy surface-Reference-Cited by-同舟云学术

Active site dynamics and catalytic mechanism in arabinan hydrolysis catalyzed by GH43 endo-arabinanase from QM/MM molecular dynamics simulation and potential energy surface

Published:2021-03-10 Issue: Volume: Page:1-11
ISSN:0739-1102
Container-title:Journal of Biomolecular Structure and Dynamics
language:en
Short-container-title:Journal of Biomolecular Structure and Dynamics

Author:

Meelua Wijitra¹²,Wanjai Tanchanok¹,Thinkumrob Natechanok²,Oláh Julianna³,Mujika Jon I.⁴,Ketudat-Cairns James R.⁵,Hannongbua Supa⁶,Jitonnom Jitrayut²^ORCID

Affiliation:

1. Demonstration School, University of Phayao, Phayao, Thailand

2. Division of Chemistry, School of Science, University of Phayao, Phayao, Thailand

3. Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics, Budapest, Hungary

4. Kimika Fakultatea, Euskal Herriko Unibertsitatea UPV/EHU, and Donostia International Physics Center (DIPC), Donostia, Euskadi, Spain

5. Center for Biomolecular Structure, Function and Application, Suranaree University of Technology, Nakhon Ratchasima, Thailand

6. Department of Chemistry, Faculty of Science, Kasetsart University, Bangkok, Thailand

Funder

TRF

University of Phayao

Publisher

Informa UK Limited

Subject

Molecular Biology,General Medicine,Structural Biology

Link

https://www.tandfonline.com/doi/pdf/10.1080/07391102.2021.1898469

Reference48 articles.

1. Strategies for carbohydrate model building, refinement and validation

2. Crystal structure of an inverting GH 43 1,5-α-L-arabinanase from Geobacillus stearothermophilus complexed with its substrate

3. Ring Puckering: A Metric for Evaluating the Accuracy of AM1, PM3, PM3CARB-1, and SCC-DFTB Carbohydrate QM/MM Simulations

4. Demonstrating the Direct Relationship between Hydrogen Evolution Reaction and Catalyst Deactivation in Synthetic Fe Nitrogenases

5. CHARMM: A program for macromolecular energy, minimization, and dynamics calculations

Cited by 8 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. DFT study of sucrose hydrolysis by a GH32 cell-wall invertase, a key enzyme in carbohydrate metabolism;Molecular Simulation;2024-01-09

2. Effect of lactic acid bacteria fermentation on cow milk allergenicity and antigenicity: A review;Comprehensive Reviews in Food Science and Food Safety;2023-12-13

3. Chemical scanning of atomic oxygen at the gas-liquid interface of a NaCl solution via quantum mechanics/molecular mechanics molecular dynamics simulations;Science of The Total Environment;2023-10

4. Multiscale QM/MM Simulations Identify the Roles of Asp239 and 1-OH···Nucleophile in Transition State Stabilization in Arabidopsis thaliana Cell-Wall Invertase 1;Journal of Chemical Information and Modeling;2023-07-28

5. Multifaceted Computational Modeling in Glycoscience;Chemical Reviews;2022-07-05