Personal information

QM/MM, enzyme, DFT
Thailand

Biography

Jitonnom has Ph.D. and B.Sc. degrees from Chiang Mai University, Thailand. His research interests lie in the area of computational and theoretical chemistry of enzymes, in particular carbohydrate-active enzyme. These enzymes have relevance to such areas as biofuel, food, and drug design. There is a strong emphasis on mechanistic studies which involve a range of computational techniques, in particular QM/MM. Jitonnom is the recipient of the Thailand Research Fund scholarship of Thailand.

Activities

Works (44)

Exploring the effect of Zr/B ratio on the stability and reactivity of activated ε-caprolactone complexes: A DFT, QTAIM and NCI study

Journal of Molecular Graphics and Modelling
2025-05 | Journal article
Contributors: Wijitra Meelua; Tanchanok Wanjai; Jitrayut Jitonnom
Source: check_circle
Crossref

Steric and Electronic Effects of Zirconocenealkyl-Borate Ion Pairs on Catalyst Activation: A Theoretical Study

ACS Omega
2025-01-14 | Journal article
Contributors: Wijitra Meelua; Tanchanok Wanjai; Julianna Oláh; Mikko Linnolahti; Jitrayut Jitonnom
Source: check_circle
Crossref

Computational evaluation of zirconocene catalysts for epsilon-caprolactone cationic ring-opening polymerization

Scientific Reports
2024 | Journal article
Contributors: Meelua, Wijitra; Wanjai, Tanchanok; Jitonnom, Jitrayut
Source: check_circle
Web of Science Researcher Profile Sync

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

RSC Advances
2024 | Journal article
Contributors: Wijitra Meelua; Mikko Linnolahti; Jitrayut Jitonnom
Source: check_circle
Crossref

3D-QSAR and molecular docking studies of peptide-hybrids as dengue virus NS2B/NS3 protease inhibitors

Chemico-Biological Interactions
2024-06 | Journal article
Contributors: Jitrayut Jitonnom; Wijitra Meelua; Panthip Tue-nguen; Patchreenart Saparpakorn; Supa Hannongbua; Warot Chotpatiwetchkul
Source: check_circle
Crossref

Binding interactions and in silico ADME prediction of isoconessimine derivatives as potent acetylcholinesterase inhibitors

Journal of Molecular Graphics and Modelling
2024-06 | Journal article
Contributors: Panthip Tue-ngeun; Waleepan Rakitikul; Natechanok Thinkumrob; Supa Hannongbua; Wijitra Meelua; Jitrayut Jitonnom
Source: check_circle
Crossref

DFT study of sucrose hydrolysis by a GH32 cell-wall invertase, a key enzyme in carbohydrate metabolism

Molecular Simulation
2024-03-03 | Journal article
Contributors: Wijitra Meelua; Jitrayut Jitonnom
Source: check_circle
Crossref

A computational study of the reaction mechanism and stereospecificity of dihydropyrimidinase

Physical Chemistry Chemical Physics
2023 | Journal article
Contributors: Wijitra Meelua; Tanchanok Wanjai; Natechanok Thinkumrob; Julianna Oláh; James R. Ketudat Cairns; Supa Hannongbua; Ulf Ryde; Jitrayut Jitonnom
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

Structural basis for inhibition of a GH116 β-glucosidase and its missense mutants by GBA2 inhibitors: Crystallographic and quantum chemical study

Chemico-Biological Interactions
2023-10 | Journal article
Contributors: Wijitra Meelua; Natechanok Thinkumrob; Patchreenart Saparpakorn; Salila Pengthaisong; Supa Hannongbua; James R. Ketudat Cairns; Jitrayut Jitonnom
Source: check_circle
Crossref

Mechanism of ring‐opening polymerization of l‐lactide by lanthanide aryloxide: A theoretical study on the effect of the aryloxide ligands on the process

International Journal of Quantum Chemistry
2023-08-15 | Journal article
Contributors: Wijitra Meelua; Tanchanok Wanjai; Tatiya Chokbunpiam; Jitrayut Jitonnom
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

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
2023-08-14 | Journal article
Contributors: Wijitra Meelua; Tanchanok Wanjai; Natechanok Thinkumrob; Ran Friedman; Jitrayut Jitonnom
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

Sample QM/MM files for "Multiscale QM/MM Simulations Identify the Roles of Asp239 and 1-OH∙∙∙Nucleophile in Transition State Stabilization in Arabidopsis thaliana Cell Wall Invertase 1"

2023-06-30 | Dataset | Author
SOURCE-WORK-ID:

23119835

Contributors: Wijitra Meelua; Tanchanok Wanjai; Natechanok Thinkumrob; Ran Friedman; Jitrayut Jitonnom
Source: check_circle
figshare

2qqw

2023-06-23 | Dataset | Author
SOURCE-WORK-ID:

23567481

Contributors: Jitrayut Jitonnom
Source: check_circle
figshare

Systematic Functional and Computational Analysis of Glucose-Binding Residues in Glycoside Hydrolase Family GH116

Catalysts
2022 | Journal article
Contributors: Huang, Meng; Pengthaisong, Salila; Charoenwattanasatien, Ratana; Thinkumrob, Natechanok; Jitonnom, Jitrayut; Cairns, James R. Ketudat
Source: check_circle
Web of Science Researcher Profile Sync

Virtual Evaluation of Insecticidal Potential of Fused Vip3Aa and Garlic Lectin against Fall Armyworm (Spodoptera frugiperda)

Chiang Mai Journal of Science
2022 | Journal article
Contributors: Castrosanto, Melvin A.; Alviar, Karen B.; Jitonnom, Jitrayut
Source: check_circle
Web of Science Researcher Profile Sync

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

Journal of Biomolecular Structure and Dynamics
2022-11-02 | Journal article
Contributors: Wijitra Meelua; Tanchanok Wanjai; Natechanok Thinkumrob; Julianna Oláh; Jon I. Mujika; James R. Ketudat-Cairns; Supa Hannongbua; Jitrayut Jitonnom
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

Role of water coordination at zinc binding site and its catalytic pathway of dizinc creatininase: insights from quantum cluster approach

Journal of Computer-Aided Molecular Design
2022-04 | Journal article
Contributors: Wijitra Meelua; Julianna Oláh; Jitrayut Jitonnom
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

Inhibitory Potential of a Designed Peptide Inhibitor Based on Zymogen Structure of Trypsin from Spodoptera frugiperda: In Silico Insights

International Journal of Peptide Research and Therapeutics
2021 | Journal article
Contributors: Hemmati, Seyed Ali; Kiani, Narges Karam; Serrao, Jose Eduardo; Jitonnom, Jitrayut
Source: check_circle
Web of Science Researcher Profile Sync

DFT study of lactide ring-opening polymerizations by aluminium trialkoxides: Understanding the effects of monomer, alkoxide substituent, solvent and metal

Chemical Physics Letters
2020-07 | Journal article
Contributors: Jitrayut Jitonnom; Wijitra Meelua
Source: check_circle
Crossref

DFT study of formation and properties of dinuclear zirconocene cations: Effects of ligand structure, solvent, and metal on the dimerization process

Journal of Organometallic Chemistry
2020-01 | Journal article
Contributors: Wijitra Meelua; Natchayatorn Keawkla; Julianna Oláh; Jitrayut Jitonnom
Source: check_circle
Crossref

QM/MM modeling of the hydrolysis and transfructosylation reactions of fructosyltransferase from Aspergillus japonicas, an enzyme that produces prebiotic fructooligosaccharide

Journal of Molecular Graphics and Modelling
2018 | Journal article
EID:

2-s2.0-85036639602

Contributors: Jitonnom, J.; Ketudat-Cairns, J.R.; Hannongbua, S.
Source: Self-asserted source
Jitrayut Jitonnom via Scopus - Elsevier

Data on electronic structures for the study of ligand effects on the zirconocene-mediated trimethylene carbonate polymerization

Data in Brief
2018-10 | Journal article
Contributors: Jitrayut Jitonnom; Wijitra Meelua
Source: check_circle
Crossref

Theoretical study of the arabinan hydrolysis by an inverting GH43 arabinanase

Molecular Simulation
2018-05-24 | Journal article
Contributors: Jitrayut Jitonnom; Supa Hannongbua
Source: check_circle
Crossref

Data characterizing the energetics of enzyme-catalyzed hydrolysis and transglycosylation reactions by DFT cluster model calculations

Data in Brief
2018-04 | Journal article
Part of ISSN: 2352-3409
Contributors: Jitrayut Jitonnom
Source: Self-asserted source
Jitrayut Jitonnom via Crossref Metadata Search

Cationic ring-opening polymerization of cyclic carbonates and lactones by group 4 metallocenes: A theoretical study on mechanism and ring-strain effects

Journal of Theoretical and Computational Chemistry
2017 | Journal article
EID:

2-s2.0-85010007290

Contributors: Jitonnom, J.; Meelua, W.
Source: Self-asserted source
Jitrayut Jitonnom via Scopus - Elsevier
grade
Preferred source (of 2)‎

Quantum Mechanics/Molecular Mechanics Simulations Identify the Ring-Opening Mechanism of Creatininase

Biochemistry
2017-12-05 | Journal article
Contributors: Jitrayut Jitonnom; Jon I. Mujika; Marc W. van der Kamp; Adrian J. Mulholland
Source: check_circle
Crossref

Effect of ligand structure in the trimethylene carbonate polymerization by cationic zirconocene catalysts: A “naked model” DFT study

Journal of Organometallic Chemistry
2017-07 | Journal article
Contributors: Jitrayut Jitonnom; Wijitra Meelua
Source: check_circle
Crossref

Acetylcholinesterase inhibitory activity and molecular docking study of steroidal alkaloids from Holarrhena pubescens barks

Steroids
2016 | Journal article
EID:

2-s2.0-84960805085

Contributors: Cheenpracha, S.; Jitonnom, J.; Komek, M.; Ritthiwigrom, T.; Laphookhieo, S.
Source: Self-asserted source
Jitrayut Jitonnom via Scopus - Elsevier

Catalytic oxidation of glucose with hydrogen peroxide and colloidal gold as pseudo-homogenous catalyst: A combined experimental and theoretical investigation

Chiang Mai Journal of Science
2016 | Journal article
EID:

2-s2.0-84978766870

Contributors: Jitonnom, J.; Sontag, C.
Source: Self-asserted source
Jitrayut Jitonnom via Scopus - Elsevier

Low-energy plasma immersion ion implantation modification of bacteria to enhance hydrolysis of biomass materials

Surface and Coatings Technology
2016 | Journal article
EID:

2-s2.0-84994300052

Contributors: Sangwijit, K.; Jitonnom, J.; Pitakrattananukool, S.; Yu, L.D.; Anuntalabhochai, S.
Source: Self-asserted source
Jitrayut Jitonnom via Scopus - Elsevier

Theoretical studies on aluminum trialkoxide-initiated lactone ring-opening polymerizations: Roles of alkoxide substituent and monomer ring structure

Computational and Theoretical Chemistry
2016 | Journal article
EID:

2-s2.0-84991833295

Contributors: Jitonnom, J.; Molloy, R.; Punyodom, W.; Meelua, W.
Source: Self-asserted source
Jitrayut Jitonnom via Scopus - Elsevier

A DFT study of the unusual substrate-assisted mechanism of Serratia marcescens chitinase B reveals the role of solvent and mutational effect on catalysis

Journal of Molecular Graphics and Modelling
2015 | Journal article
EID:

2-s2.0-84919800770

Contributors: Jitonnom, J.; Sattayanon, C.; Kungwan, N.; Hannongbua, S.
Source: Self-asserted source
Jitrayut Jitonnom via Scopus - Elsevier

Effects of silicon-bridge and π-ligands on the electronic structures and related properties of dimethyl zirconocene polymerization catalysts: A comparative theoretical study

Chiang Mai Journal of Science
2014 | Journal article
EID:

2-s2.0-84936005803

Contributors: Jitonnom, J.; Meelua, W.
Source: Self-asserted source
Jitrayut Jitonnom via Scopus - Elsevier

QM/MM free-energy simulations of reaction in serratia marcescens chitinase b reveal the protonation state of asp142 and the critical role of tyr214

Journal of Physical Chemistry B
2014 | Journal article
EID:

2-s2.0-84900331141

Contributors: Jitonnom, J.; Limb, M.A.L.; Mulholland, A.J.
Source: Self-asserted source
Jitrayut Jitonnom via Scopus - Elsevier

Theoretical study on the mechanism and kinetics of ring-opening polymerization of cyclic esters initiated by tin(II) n-butoxide

Computational and Theoretical Chemistry
2014 | Journal article
EID:

2-s2.0-84903692226

Contributors: Sattayanon, C.; Sontising, W.; Jitonnom, J.; Meepowpan, P.; Punyodom, W.; Kungwan, N.
Source: Self-asserted source
Jitrayut Jitonnom via Scopus - Elsevier

Comparative study on activation mechanism of carboxypeptidase A1, A2 and B: First insights from steered molecular dynamics simulations

Journal of Molecular Graphics and Modelling
2012 | Journal article
EID:

2-s2.0-84867441249

Contributors: Jitonnom, J.; Sontag, C.
Source: Self-asserted source
Jitrayut Jitonnom via Scopus - Elsevier

Computational Design of Peptide Inhibitor Based on Modifications of Proregion from Plutella xylostella Midgut Trypsin

Chemical Biology and Drug Design
2012 | Journal article
EID:

2-s2.0-84858795099

Contributors: Jitonnom, J.; Lomthaisong, K.; Lee, V.S.
Source: Self-asserted source
Jitrayut Jitonnom via Scopus - Elsevier

Insights into conformational changes of procarboxypeptidase A and B from simulations: A plausible explanation for different intrinsic activity

Theoretical Chemistry Accounts
2012 | Journal article
EID:

2-s2.0-84860574435

Contributors: Jitonnom, J.; Mulholland, A.J.
Source: Self-asserted source
Jitrayut Jitonnom via Scopus - Elsevier

Hybrid QM/MM study on the deglycosylation step of chitin hydrolysis catalysed by chitinase B from Serratia marcescens

Maejo International Journal of Science and Technology
2011 | Journal article
EID:

2-s2.0-79953054588

Contributors: Jitonnom, J.; Mulholland, A.J.; Nimmanpipug, P.; Lee, V.S.
Source: Self-asserted source
Jitrayut Jitonnom via Scopus - Elsevier

Quantum mechanics/molecular mechanics modeling of substrate-assisted catalysis in family 18 chitinases: Conformational changes and the role of Asp142 in catalysis in ChiB

Biochemistry
2011 | Journal article
EID:

2-s2.0-79958159163

Contributors: Jitonnom, J.; Lee, V.S.; Nimmanpipug, P.; Rowlands, H.A.; Mulholland, A.J.
Source: Self-asserted source
Jitrayut Jitonnom via Scopus - Elsevier

Theoretical investigation on the electronic and optical properties of poly(fluorenevinylene) derivatives as light-emitting materials

International Journal of Photoenergy
2011 | Journal article
EID:

2-s2.0-80053534903

Contributors: Kungwan, N.; Yakhanthip, T.; Jitonnom, J.; Anuragudom, P.; Jungsuttiwong, S.; Hannongbua, S.
Source: Self-asserted source
Jitrayut Jitonnom via Scopus - Elsevier

Influence of metal cofactors and water on the catalytic mechanism of creatininase-creatinine in aqueous solution from molecular dynamics simulation and quantum study

Journal of Computer-Aided Molecular Design
2010 | Journal article
EID:

2-s2.0-77956870180

Contributors: Lee, V.S.; Kodchakorn, K.; Jitonnom, J.; Nimmanpipug, P.; Kongtawelert, P.; Premanode, B.
Source: Self-asserted source
Jitrayut Jitonnom via Scopus - Elsevier

Pairwise decomposition of residue interaction energies of single chain Fv with HIV-1 p17 epitope variants

Molecular Immunology
2010 | Journal article
EID:

2-s2.0-74849100500

Contributors: Lee, V.S.; Tue-ngeun, P.; Nangola, S.; Kitidee, K.; Jitonnom, J.; Nimmanpipug, P.; Jiranusornkul, S.; Tayapiwatana, C.
Source: Self-asserted source
Jitrayut Jitonnom via Scopus - Elsevier

A computational H5N1 neuraminidase model and its binding to commercial drugs

Molecular Simulation
2007 | Journal article
EID:

2-s2.0-34548134462

Contributors: Nimmanpipug, P.; Jitonnom, J.; Ngaojampa, C.; Hannongbua, S.; Lee, V.S.
Source: Self-asserted source
Jitrayut Jitonnom via Scopus - Elsevier

Peer review (31 reviews for 17 publications/grants)

Review activity for 3 biotech. (1)
Review activity for ACS catalysis. (1)
Review activity for ACS omega. (1)
Review activity for Applied microbiology and biotechnology (4)
Review activity for Applied microbiology and biotechnology. (2)
Review activity for Catalysis science & technology. (1)
Review activity for Chemical communications. (1)
Review activity for ChemistrySelect (1)
Review activity for Computational and Structural Biotechnology Journal (1)
Review activity for Environmental science & technology. (1)
Review activity for International journal of biological macromolecules. (2)
Review activity for Journal of biomolecular structure and dynamics. (4)
Review activity for Journal of chemical information and modeling. (4)
Review activity for RSC advances (2)
Review activity for Science of the total environment. (1)
Review activity for The journal of physical chemistry. (3)
Review activity for The journal of physical chemistry. (1)