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Meelua, Wijitra, Wanjai, Tanchanok, Thinkumrob, Natechanok, Friedman, Ran, Jitonnom, Jitrayut (2023) 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, 63 (15) 4827-4838 doi:10.1021/acs.jcim.3c00796

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Reference TypeJournal (article/letter/editorial)
TitleMultiscale QM/MM Simulations Identify the Roles of Asp239 and 1-OH···Nucleophile in Transition State Stabilization in Arabidopsis thaliana Cell-Wall Invertase 1
JournalJournal of Chemical Information and Modeling
AuthorsMeelua, WijitraAuthor
Wanjai, TanchanokAuthor
Thinkumrob, NatechanokAuthor
Friedman, RanAuthor
Jitonnom, JitrayutAuthor
Year2023 (August 14)Volume63
Issue15
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/acs.jcim.3c00796Search in ResearchGate
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Mindat Ref. ID16652103Long-form Identifiermindat:1:5:16652103:0
GUID0
Full ReferenceMeelua, Wijitra, Wanjai, Tanchanok, Thinkumrob, Natechanok, Friedman, Ran, Jitonnom, Jitrayut (2023) 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, 63 (15) 4827-4838 doi:10.1021/acs.jcim.3c00796
Plain TextMeelua, Wijitra, Wanjai, Tanchanok, Thinkumrob, Natechanok, Friedman, Ran, Jitonnom, Jitrayut (2023) 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, 63 (15) 4827-4838 doi:10.1021/acs.jcim.3c00796
In(2023, August) Journal of Chemical Information and Modeling Vol. 63 (15) American Chemical Society (ACS)

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Meelua, Wijitra, Wanjai, Tanchanok, Thinkumrob, Natechanok, Oláh, Julianna, Cairns, James R. Ketudat, Hannongbua, Supa, Ryde, Ulf, Jitonnom, Jitrayut (2023) A computational study of the reaction mechanism and stereospecificity of dihydropyrimidinase. Physical Chemistry Chemical Physics, 25 (12) 8767-8778 doi:10.1039/d2cp05262h
Meelua, Wijitra, Wanjai, Tanchanok, Jitonnom, Jitrayut (2024) Computational evaluation of zirconocene catalysts for ε-caprolactone cationic ring-opening polymerization. Scientific Reports, 14 (1) doi:10.1038/s41598-024-54157-y
Meelua, Wijitra; Wanjai, Tanchanok; Linnolahti, Mikko; Jitonnom, Jitrayut (2025) Origin of Comonomer Reactivity in Zirconocene-Mediated Polymerization of 2-Oxazoline and ε-Caprolactone: Insights from DFT. Organometallics, 44 (16). doi:10.1021/acs.organomet.5c00116
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