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For: Magalhães RP, Fernandes HS, Sousa SF. Modelling Enzymatic Mechanisms with QM/MM Approaches: Current Status and Future Challenges. Isr J Chem 2020;60:655-66. [DOI: 10.1002/ijch.202000014] [Cited by in Crossref: 10] [Cited by in F6Publishing: 2] [Article Influence: 5.0] [Reference Citation Analysis]
Number Citing Articles
1 Bertoni AI, Fogarty RM, Sánchez CG, Horsfield AP. QM/MM optimization with quantum coupling: Host–guest interactions in a pentacene-doped p -terphenyl crystal. J Chem Phys 2022;156:044110. [DOI: 10.1063/5.0079788] [Reference Citation Analysis]
2 Bím D, Navrátil M, Gutten O, Konvalinka J, Kutil Z, Culka M, Navrátil V, Alexandrova AN, Bařinka C, Rulíšek L. Predicting Effects of Site-Directed Mutagenesis on Enzyme Kinetics by QM/MM and QM Calculations: A Case of Glutamate Carboxypeptidase II. J Phys Chem B 2022;126:132-43. [PMID: 34978450 DOI: 10.1021/acs.jpcb.1c09240] [Reference Citation Analysis]
3 Klem H, Mccullagh M, Paton RS. Modeling Catalysis in Allosteric Enzymes: Capturing Conformational Consequences. Top Catal 2022;65:165-86. [DOI: 10.1007/s11244-021-01521-1] [Reference Citation Analysis]
4 Feng S, Li Y, Zhang R, Zhang Q, Wang W. Origin of metabolites diversity and selectivity of P450 catalyzed benzo[a]pyrene metabolic activation. Journal of Hazardous Materials 2022;435:129008. [DOI: 10.1016/j.jhazmat.2022.129008] [Reference Citation Analysis]
5 Brandt F, Jacob CR. Systematic QM Region Construction in QM/MM Calculations Based on Uncertainty Quantification. J Chem Theory Comput 2022. [PMID: 35271768 DOI: 10.1021/acs.jctc.1c01093] [Reference Citation Analysis]
6 Ribeiro PMG, Fernandes HS, Maia LB, Sousa SF, Moura JJG, Cerqueira NMFSA. The complete catalytic mechanism of xanthine oxidase: a computational study. Inorg Chem Front 2021;8:405-16. [DOI: 10.1039/d0qi01029d] [Cited by in Crossref: 1] [Article Influence: 1.0] [Reference Citation Analysis]
7 Schaller KS, Kari J, Molina GA, Tidemand KD, Borch K, Peters GHJ, Westh P. Computing Cellulase Kinetics with a Two-Domain Linear Interaction Energy Approach. ACS Omega 2021;6:1547-55. [PMID: 33490814 DOI: 10.1021/acsomega.0c05361] [Cited by in Crossref: 4] [Cited by in F6Publishing: 2] [Article Influence: 4.0] [Reference Citation Analysis]
8 Wu L, Qin L, Nie Y, Xu Y, Zhao YL. Computer-aided understanding and engineering of enzymatic selectivity. Biotechnol Adv 2021;:107793. [PMID: 34217814 DOI: 10.1016/j.biotechadv.2021.107793] [Cited by in F6Publishing: 1] [Reference Citation Analysis]
9 Kraka E, Zou W, Tao Y, Freindorf M. Exploring the Mechanism of Catalysis with the Unified Reaction Valley Approach (URVA)—A Review. Catalysts 2020;10:691. [DOI: 10.3390/catal10060691] [Cited by in Crossref: 8] [Cited by in F6Publishing: 3] [Article Influence: 4.0] [Reference Citation Analysis]
10 Zhang X, Jiang Y, Chen Q, Dong S, Feng Y, Cong Z, Shaik S, Wang B. H-Bonding Networks Dictate the Molecular Mechanism of H 2 O 2 Activation by P450. ACS Catal 2021;11:8774-85. [DOI: 10.1021/acscatal.1c02068] [Cited by in Crossref: 5] [Cited by in F6Publishing: 5] [Article Influence: 5.0] [Reference Citation Analysis]