Multiscale modeling of enzymes: QM-cluster, QM/MM, and QM/MM/MD: A tutorial review-Reference-Cited by-同舟云学术

Multiscale modeling of enzymes: QM-cluster, QM/MM, and QM/MM/MD: A tutorial review

Published:2018-01-17 Issue:9 Volume:118 Page:e25558
ISSN:0020-7608
Container-title:International Journal of Quantum Chemistry
language:en
Short-container-title:Int J Quantum Chem

Author:

Ahmadi Shideh¹^ORCID,Barrios Herrera Lizandra¹,Chehelamirani Morteza¹,Hostaš Jiří¹,Jalife Said¹²^ORCID,Salahub Dennis R.¹³

Affiliation:

1. Department of Chemistry; CMS - Centre for Molecular Simulation, IQST- Institute for Quantum Science and Technology and Quantum Alberta, University of Calgary, 2500 University Drive N.W.; Calgary AB Canada T2N 1N4

2. Departamento de Física Aplicada; Centro de Investigación y de Estudios Avanzados, Unidad Mérida. Km 6 Antigua Carretera a Progreso. Apdo. Postal 73, Cordemex; 97310 Mérida Yuc. Mexico

3. College of Chemistry and Chemical Engineering; Henan University of Technology, No.100, Lian Hua Street, High-Tech Development Zone; Zhengzhou 450001 People's Republic of China

Funder

Natural Sciences and Engineering Research Council of Canada

Publisher

Wiley

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,Atomic and Molecular Physics, and Optics

Reference269 articles.

1. Quantum chemical modeling of enzyme active sites and reaction mechanisms

2. The role of quantum chemistry in the elucidation of the elementary mechanisms of catalytic processes: from atoms, to surfaces, to enzymes

3. The quantum chemical cluster approach for modeling enzyme reactions

4. Recent developments of the quantum chemical cluster approach for modeling enzyme reactions

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