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Jitrayut Jitonnom

Observed names: J. Jitonnom, Jitonnom Jitrayut, Jitonnom, Jitrayut
ORCID: 0000-0002-5041-3343
Observed ORCID: 0000-0002-5041-3343
OpenAlex ID: A5084662189
Quantum Mechanics/Molecular Mechanics Modeling of Substrate-Assisted Catalysis in Family 18 Chitinases: Conformational Changes and the Role of Asp142 in Catalysis in ChiB
2011 · Jitrayut Jitonnom, Vannajan S. Lee, et al. · Biochemistry · 72
QM/MM Free-Energy Simulations of Reaction in Serratia marcescens Chitinase B Reveal the Protonation State of Asp142 and the Critical Role of Tyr214
2014 · Jitrayut Jitonnom, Michael A. L. Limb, et al. · The Journal of Physical Chemistry B · 50
Acetylcholinesterase inhibitory activity and molecular docking study of steroidal alkaloids from Holarrhena pubescens barks
2016 · Sarot Cheenpracha, Jitrayut Jitonnom, et al. · Steroids · 48
Theoretical study on the mechanism and kinetics of ring-opening polymerization of cyclic esters initiated by tin(II) n-butoxide
2014 · Chanchai Sattayanon, Watit Sontising, et al. · Computational and Theoretical Chemistry · 36
Theoretical studies on aluminum trialkoxide-initiated lactone ring-opening polymerizations: Roles of alkoxide substituent and monomer ring structure
2016 · Jitrayut Jitonnom, Robert Molloy, et al. · Computational and Theoretical Chemistry · 34
Multiscale QM/MM Simulations Identify the Roles of Asp239 and 1-OH···Nucleophile in Transition State Stabilization in Arabidopsis thaliana Cell-Wall Invertase 1
2023 · Wijitra Jitonnom, Tanchanok Wanjai, et al. · Journal of Chemical Information and Modeling · 31
Quantum Mechanics/Molecular Mechanics Simulations Identify the Ring-Opening Mechanism of Creatininase
2017 · Jitrayut Jitonnom, Jon I. Mujika, et al. · Biochemistry · 30
QM/MM modeling of the hydrolysis and transfructosylation reactions of fructosyltransferase from Aspergillus japonicas, an enzyme that produces prebiotic fructooligosaccharide
2017 · Jitrayut Jitonnom, James R. Ketudat-Cairns, et al. · Journal of Molecular Graphics and Modelling · 28
Pairwise decomposition of residue interaction energies of single chain Fv with HIV-1 p17 epitope variants
2009 · Vannajan Sanghiran Lee, Panthip Tue-ngeun, et al. · Molecular Immunology · 28
Computational Design of Peptide Inhibitor Based on Modifications of Proregion from Plutella xylostella Midgut Trypsin
2011 · Jitrayut Jitonnom, Khemika Lomthaisong, et al. · Chemical Biology & Drug Design · 24
Mechanism of cationic ring-opening polymerisation of ε-caprolactone using metallocene/borate catalytic systems: a DFT and NCI study on chain initiation, propagation and termination
2024 · Wijitra Meelua, Mikko Linnolahti, et al. · RSC Advances · 23
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Active site dynamics and catalytic mechanism in arabinan hydrolysis catalyzed by GH43 endo-arabinanase from QM/MM molecular dynamics simulation and potential energy surface
2021 · Wijitra Meelua, Tanchanok Wanjai, et al. · Journal of Biomolecular Structure and Dynamics · 23
A DFT study of the unusual substrate-assisted mechanism of Serratia marcescens chitinase B reveals the role of solvent and mutational effect on catalysis
2014 · Jitrayut Jitonnom, Chanchai Sattayanon, et al. · Journal of Molecular Graphics and Modelling · 22
Mechanistic Insights and Computer‐Informed Design of α‐Galactosidase for Galactooligosaccharide Synthesis
2025 · Wijitra Jitonnom, Tanchanok Wanjai, et al. · ChemCatChem · 21
Exploring the effect of Zr/B ratio on the stability and reactivity of activated ε-caprolactone complexes: A DFT, QTAIM and NCI study
2025 · Wijitra Meelua, Tanchanok Wanjai, et al. · Journal of Molecular Graphics and Modelling · 21
Binding interactions and in silico ADME prediction of isoconessimine derivatives as potent acetylcholinesterase inhibitors
2024 · Panthip Tue-ngeun, Waleepan Rakitikul, et al. · Journal of Molecular Graphics and Modelling · 21
Steric and Electronic Effects of Zirconocenealkyl-Borate Ion Pairs on Catalyst Activation: A Theoretical Study
2025 · Wijitra Jitonnom, Tanchanok Wanjai, et al. · ACS Omega · 20
QM/MM MD Simulations on the Origin of Donor/Acceptor Selectivity of Family GH51 α-L-Arabinofuranosidase-Catalyzed Hydrolysis and Transglycosylation Reactions
2025 · Wijitra Jitonnom, Tanchanok Wanjai, et al. · Journal of Chemical Information and Modeling · 19
Computational evaluation of zirconocene catalysts for ε-caprolactone cationic ring-opening polymerization
2024 · Wijitra Meelua, Tanchanok Wanjai, et al. · Scientific Reports · 19
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Structural basis for inhibition of a GH116 β-glucosidase and its missense mutants by GBA2 inhibitors: Crystallographic and quantum chemical study
2023 · Wijitra Meelua, Natechanok Thinkumrob, et al. · Chemico-Biological Interactions · 19
3D-QSAR and molecular docking studies of peptide-hybrids as dengue virus NS2B/NS3 protease inhibitors
2024 · Jitrayut Jitonnom, Wijitra Meelua, et al. · Chemico-Biological Interactions · 18
Theoretical Investigation on the Electronic and Optical Properties of Poly(fluorenevinylene) Derivatives as Light-Emitting Materials
2011 · Thanisorn Yakhanthip, Nawee Kungwan, et al. · International Journal of Photoenergy · 17
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Origin of Comonomer Reactivity in Zirconocene-Mediated Polymerization of 2-Oxazoline and ε-Caprolactone: Insights from DFT
2025 · Wijitra Jitonnom, Tanchanok Wanjai, et al. · Organometallics · 16
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A computational study of the reaction mechanism and stereospecificity of dihydropyrimidinase
2023 · Wijitra Meelua, Tanchanok Wanjai, et al. · Physical Chemistry Chemical Physics · 16
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Inhibitory Potential of a Designed Peptide Inhibitor Based on Zymogen Structure of Trypsin from Spodoptera frugiperda: In Silico Insights
2021 · Seyed Ali Hemmati, Narges Karam Kiani, et al. · International Journal of Peptide Research and Therapeutics · 16
Works count: 66
Citation count: 859
H-index: 19
I10-index: 35
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