Multiscale QM/MM Simulations Identify the Roles of Asp239 and 1-OH···Nucleophile in Transition State Stabilization in Arabidopsis thaliana Cell-Wall Invertase 1
Multiscale QM/MM Simulations Identify the Roles of Asp239 and 1-OH···Nucleophile in Transition State Stabilization in Arabidopsis thaliana Cell-Wall Invertase 1
Mechanism of ring‐opening polymerization of l‐lactide by lanthanide aryloxide: A theoretical study on the effect of the aryloxide ligands on the process
Mechanism of ring‐opening polymerization of l‐lactide by lanthanide aryloxide: A theoretical study on the effect of the aryloxide ligands on the process
Meng Huang , Salila Pengthaisong , Ratana Charoenwattanasatien , Natechanok Thinkumrob , Jitrayut Jitonnom and James R. Ketudat Cairns.Systematic Functional and Computational Analysis of Glucose-Binding Residues in Glycoside Hydrolase Family GH116.Catalysts. 2022,12(3).Article 343.
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National / International:
International
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Published
Vol.:
12
Issue No.:
3
Number.:
343
From Page.:
-
To Page.:
-
DOI no.:
https://doi.org/10.3390/catal12030343
Accepted date..:
2022-03-17
Url:
7
Inhibitory Potential of a Designed Peptide Inhibitor Based on Zymogen Structure of Trypsin from Spodoptera frugiperda: In Silico Insights
Jitonnom J, Hemmati S.A, Kiani N.K, Serrão J.E. 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;27:1677–1687.
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National / International:
International
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Published
Vol.:
27
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Number.:
From Page.:
1677
To Page.:
1687
DOI no.:
https://doi.org/10.1007/s10989-021-10200-4
Accepted date..:
2021-03-19
Url:
8
Active site dynamics and catalytic mechanism in arabinan hydrolysis catalyzed by GH43 endo-arabinanase from QM/MM molecular dynamics simulation and potential energy surface
Active site dynamics and catalytic mechanism in arabinan hydrolysis catalyzed by GH43 endo-arabinanase from QM/MM molecular dynamics simulation and potential energy surface
Jitonnom J, Meelua W, Wanjai T, Thinkumrob N, Oláh J, Mujika J.I, Ketudat-Cairns J.R, Hannongbua S. 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. 2021;1-11.
Journal Title:
National / International:
International
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Published
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Number.:
From Page.:
1
To Page.:
11
DOI no.:
https://doi.org/10.1080/07391102.2021.1898469
Accepted date..:
2021-02-26
Url:
9
DFT study of lactide ring-opening polymerizations by aluminium trialkoxides: Understanding the effects of monomer, alkoxide substituent, solvent and metal
DFT study of lactide ring-opening polymerizations by aluminium trialkoxides: Understanding the effects of monomer, alkoxide substituent, solvent and metal
Jitonnom J, Meelua W. DFT study of lactide ring-opening polymerizations by aluminium trialkoxides: Understanding the effects of monomer alkoxide substituent solvent and metal. Chemical Physics Letters 2020;750:137-482.
Journal Title:
National / International:
International
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Published
Vol.:
750
Issue No.:
Number.:
From Page.:
137
To Page.:
482
DOI no.:
https://doi.org/10.1016/j.cplett.2020.137482
Accepted date..:
2020-04-12
Url:
10
DFT study of formation and properties of dinuclear zirconocene cations: Effects of ligand structure, solvent, and metal on the dimerization process
Meelua W, Keawkla N, Olah J, Jitonnoma J. DFT study of formation and properties of dinuclear zirconocene cations: Effects of ligand structure solvent and metal on the dimerization process. Journal of Organometallic Chemistry2020;905:121024.
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International
Published:
Published
Vol.:
905
Issue No.:
Number.:
121024
From Page.:
121024
To Page.:
DOI no.:
https://doi.org/10.1016/j.jorganchem.2019.121024
Accepted date..:
2019-11-12
Url:
11
Data on electronic structures for the study of ligand effects on the zirconocene-mediated trimethylene carbonate polymerization
Jitonnom J, Meelua W. Data on electronic structures for the study of ligand effects on the zirconocene-mediated trimethylene carbonate polymerization, Data in Brief2048;20(2):1867-1869
Journal Title:
National / International:
International
Published:
Published
Vol.:
20
Issue No.:
2
Number.:
From Page.:
1867
To Page.:
1869
DOI no.:
https://doi.org/10.1016/j.dib.2018.09.042
Accepted date..:
2017-09-23
Url:
12
The use of aluminum trialkoxide for synthesis of poly (ε-caprolactone) and poly (δ-valerolactone): A comparative study.
Jitonnom J, Molloy R, Punyodom W, Meelua W. The use of aluminum trialkoxide for synthesis of poly (ε-caprolactone) and poly (δ-valerolactone): A comparative study. Songklanakarin Journal of Science and Technology2018;40(4):854-859.
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National / International:
International
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Published
Vol.:
40
Issue No.:
4
Number.:
From Page.:
854
To Page.:
859
DOI no.:
https://www.sjst.psu.ac.th
Accepted date..:
2017-05-11
Url:
13
Exploring the interaction mechanism between cyclopeptide dc3 and androgen receptor using molecular dynamics simulations and free energy calculations
Zhang H,Song T,Yang Y,Fu C,Li J. Exploring the interaction mechanism between cyclopeptide dc3 and androgen receptor using molecular dynamics simulations and free energy calculations;6:119
Journal Title:
National / International:
International
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Published
Vol.:
6
Issue No.:
Number.:
From Page.:
119
To Page.:
119
DOI no.:
https://doi.org/10.3389/fchem.2018.00119
Accepted date..:
2018-03-30
Url:
14
Data characterizing the energetics of enzyme-catalyzed hydrolysis and transglycosylation reactions by DFT cluster model calculations
J Jitonnom. Data characterizing the energetics of enzyme-catalyzed hydrolysis and transglycosylation reactions by DFT cluster model calculations;17:788-795
Journal Title:
National / International:
International
Published:
Published
Vol.:
17
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Number.:
From Page.:
788
To Page.:
795
DOI no.:
http://www.elsevier.com/locate/dib
Accepted date..:
2018-01-31
Url:
15
Theoretical study of the arabinan hydrolysis by an inverting GH43 arabinanase
JJitonnom, J I Mujika, M W van der Kamp, A Mulholland. Quantum mechanics/molecular mechanics simulations identify the ring-opening mechanism of creatininase;56(48):6377-6388
Journal Title:
National / International:
International
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Published
Vol.:
56
Issue No.:
48
Number.:
From Page.:
6377
To Page.:
6388
DOI no.:
https://doi.org/10.1021/acs.biochem.7b01032
Accepted date..:
2017-09-14
Url:
17
Targeting dengue virus NS-3 helicase by ligand based pharmacophore modeling and structure based virtual screening
S A Halim, S Khan, A Khan, A Wadood, F Mabood, J Hussain, A Al-Harrasi. Targeting dengue virus NS-3 helicase by ligand based pharmacophore modeling and structure based virtual screening;5:88
Journal Title:
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International
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Published
Vol.:
5
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Number.:
From Page.:
88
To Page.:
88
DOI no.:
https://doi.org/10.3389/fchem.2017.00088
Accepted date..:
2017-08-16
Url:
18
The binding mode of the sonic hedgehog inhibitor robotnikinin, a combined docking and QM/MM MD study
Jitonnom J, Meelua W. Effect of ligand structure in the trimethylene carbonate polymerization by cationic zirconocene catalysts: A “naked model” DFT study. Journal of Organometallic Chemistry2017;841:48-56.
Journal Title:
National / International:
International
Published:
Published
Vol.:
841
Issue No.:
Number.:
From Page.:
48
To Page.:
56
DOI no.:
https://doi.org/10.1016/j.jorganchem.2017.04.023
Accepted date..:
2017-04-19
Url:
20
Cationic ring-opening polymerization of cyclic carbonates and lactones by group 4 metallocenes: A theoretical study on mechanism and ring-strain effects
Cationic ring-opening polymerization of cyclic carbonates and lactones by group 4 metallocenes: A theoretical study on mechanism and ring-strain effects
Jitonnom J, Meelua W. 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;16(1):1750003.
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International
Published:
Published
Vol.:
16
Issue No.:
1
Number.:
1750003
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To Page.:
DOI no.:
DOI: 10.1142/S0219633617500031
Accepted date..:
Url:
21
QM/MM modeling of the hydrolysis and transfructosylation reactions of fructosyltransferase from Aspergillus japonicas, an enzyme that produces prebiotic fructooligosaccharide
QM/MM modeling of the hydrolysis and transfructosylation reactions of fructosyltransferase from Aspergillus japonicas, an enzyme that produces prebiotic fructooligosaccharide
J Jitonnom, JR Ketudat-Cairns, S Hannongbua. QM/MM modeling of the hydrolysis and transfructosylation reactions of fructosyltransferase from Aspergillus japonicas, an enzyme that produces prebiotic fructooligosaccharide;79:175-184
Journal Title:
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International
Published:
Published
Vol.:
79
Issue No.:
Number.:
From Page.:
175
To Page.:
184
DOI no.:
https://doi.org/10.1016/j.jmgm.2017.11.010
Accepted date..:
2017-09-19
Url:
22
Theoretical studies on aluminum trialkoxide-initiated lactone ring-opening polymerizations: Roles of alkoxide substituent and monomer ring structure
Jitonnom J, Molloy R, Punyodom W, Meelua W. Theoretical studies on aluminum trialkoxide-initiated lactone ring-opening polymerizations: Roles of alkoxide substituent and monomer ring structure. Computational and Theoretical Chemistry2016;1097:25-32.
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International
Published:
Published
Vol.:
1097
Issue No.:
Number.:
From Page.:
25
To Page.:
32
DOI no.:
https://doi.org/10.1016/j.comptc.2016.10.009
Accepted date..:
2016-10-12
Url:
23
Low-energy plasma immersion ion implantation modification of bacteria to enhance hydrolysis of biomass materials
Anuntalabhochai S, Sangwijit K, Jitonnom J, Pitakrattananukool S, Yu LD. Low-energy plasma immersion ion implantation modification of bacteria to enhance hydrolysis of biomass materials. Surface and Coatings Technology2016;306:336-340.
Journal Title:
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International
Published:
Published
Vol.:
306
Issue No.:
Number.:
From Page.:
336
To Page.:
340
DOI no.:
https://doi.org/10.1016/j.surfcoat.2016.07.068
Accepted date..:
Url:
24
Catalytic oxidation of glucose with hydrogen peroxide and colloidal gold as pseudo-homogenous catalyst: A combined experimental and theoretical investigation
Catalytic oxidation of glucose with hydrogen peroxide and colloidal gold as pseudo-homogenous catalyst: A combined experimental and theoretical investigation
J Jitonnom, C Sontag. Catalytic oxidation of glucose with hydrogen peroxide and colloidal gold as pseudo-homogenous catalyst: A combined experimental and theoretical investigation;43:825-833
Journal Title:
National / International:
International
Published:
Published
Vol.:
43
Issue No.:
Number.:
From Page.:
825
To Page.:
833
DOI no.:
http://epg.science.cmu.ac.th/ejournal/
Accepted date..:
2014-04-25
Url:
25
Synthesis, growth, structural, optical, luminescence, surface and HOMO LUMO analysis of 2-[2-(4-cholro-phenyl)-vinyl]-1-methylquinolinium naphthalene-2-sulfonate organic single crystals grown by a slow evaporation technique
Synthesis, growth, structural, optical, luminescence, surface and HOMO LUMO analysis of 2-[2-(4-cholro-phenyl)-vinyl]-1-methylquinolinium naphthalene-2-sulfonate organic single crystals grown by a slow evaporation technique
S Karthigha, S Kalainathan, K Uma Maheswara Rao, F Hamada, M Yamada, Y Kondo. Synthesis, growth, structural, optical, luminescence, surface and HOMO LUMO analysis of 2-[2-(4-cholro-phenyl)-vinyl]-1-methylquinolinium naphthalene-2-sulfonate organic single crystals grown by a slow evaporation technique ;436:113-124
Journal Title:
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International
Published:
Published
Vol.:
436
Issue No.:
Number.:
From Page.:
113
To Page.:
124
DOI no.:
https://doi.org/10.1016/j.jcrysgro.2015.11.028
Accepted date..:
2015-11-29
Url:
26
A DFT study of the unusual substrate-assisted mechanism of Serratia marcescens chitinase B reveals the role of solvent and mutational effect on catalysis
A DFT study of the unusual substrate-assisted mechanism of Serratia marcescens chitinase B reveals the role of solvent and mutational effect on catalysis
J Jitonnom, C Sattayanon, N Kungwan, S Hannongbua. A DFT study of the unusual substrate-assisted mechanism of Serratia marcescens chitinase B reveals the role of solvent and mutational effect on catalysis;56:53-59
Journal Title:
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International
Published:
Published
Vol.:
56
Issue No.:
Number.:
From Page.:
53
To Page.:
59
DOI no.:
https://doi.org/10.1016/j.jmgm.2014.12.002
Accepted date..:
2014-12-08
Url:
27
Effects of active site cleft residues on oligosaccharide binding, hydrolysis, and glycosynthase activities of rice BG lu1 and its mutants
Ketudat Cairns R J, Pengthaisong S. Effects of active site cleft residues on oligosaccharide binding, hydrolysis, and glycosynthase activities of rice BG lu1 and its mutants. Protein Science 2014;23:1738-1752.
Journal Title:
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International
Published:
Published
Vol.:
23
Issue No.:
12
Number.:
From Page.:
1738
To Page.:
1752
DOI no.:
10.1002/pro.2556
Accepted date..:
2014-09-22
Url:
28
Theoretical study on the mechanism and kinetics of ring-opening polymerization of cyclic esters initiated by tin(II) n-butoxide
Sattayanon C, Sontising W, Jitonnom J, Meepowpan P, Punyodom W, Kungwan N. Theoretical study on the mechanism and kinetics of ring-opening polymerization of cyclic esters initiated by tin(II) n-butoxide. 2014/9/15; 1044. 29-35.
Journal Title:
National / International:
International
Published:
Published
Vol.:
1044
Issue No.:
Number.:
From Page.:
29
To Page.:
35
DOI no.:
https://doi.org/10.1016/j.comptc.2014.06.008
Accepted date..:
2014-06-11
Url:
29
QM/MM Free-Energy Simulations of Reaction in Serratia marcescens Chitinase B Reveal the Protonation State of Asp142 and the Critical Role of Tyr214
Jitonnom J, Limb MA, Mulholland AJ. QM/MM Free-Energy Simulations of Reaction in Serratia marcescens Chitinase B Reveal the Protonation State of Asp142 and the Critical Role of Tyr214. 2014/5/8; 118. 18. 4771-4783.
Journal Title:
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International
Published:
Published
Vol.:
118
Issue No.:
18
Number.:
From Page.:
4771
To Page.:
4783
DOI no.:
https://doi.org/10.1021/jp500652x
Accepted date..:
Url:
30
Comparative study on activation mechanism of carboxypeptidase A1, A2 and B: first insights from steered molecular dynamics simulations
Yakhanthip T, Kungwan N, Jitonnom J, Anuragudom P, Jungsuttiwong S, Hannongbua S. Theoretical Investigation on the Electronic and Optical Properties of Poly(fluorenevinylene) Derivatives as Light-Emitting Materials. 2011/1/1;
Journal Title:
National / International:
International
Published:
Published
Vol.:
2011
Issue No.:
Number.:
From Page.:
To Page.:
DOI no.:
https://doi.org/10.1155/2011/570103
Accepted date..:
2011-06-10
Url:
34
Quantum Mechanics/Molecular Mechanics Modeling of Substrate-Assisted Catalysis in Family 18 Chitinases: Conformational Changes and the Role of Asp142 in Catalysis in ChiB
Quantum Mechanics/Molecular Mechanics Modeling of Substrate-Assisted Catalysis in Family 18 Chitinases: Conformational Changes and the Role of Asp142 in Catalysis in ChiB
Jitonnom J, Lee VS, Nimmanpipug P, Rowlands HA, Mulholland AJ. Quantum Mechanics/Molecular Mechanics Modeling of Substrate-Assisted Catalysis in Family 18 Chitinases: Conformational Changes and the Role of Asp142 in Catalysis in ChiB. 2011/5/31; 50. 21. 4697-4711.
Journal Title:
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International
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Published
Vol.:
50
Issue No.:
21
Number.:
From Page.:
4697
To Page.:
4711
DOI no.:
https://doi.org/10.1021/bi101362g
Accepted date..:
Url:
35
Hybrid QM/MM study on the deglycosylation step of chitin hydrolysis catalysed by chitinase B from Serratia marcescens
Jitonnom J, Mulholland J A, Nimmanpipug P., et al. 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;5:47.
Journal Title:
National / International:
International
Published:
Published
Vol.:
5
Issue No.:
1
Number.:
From Page.:
To Page.:
47
DOI no.:
Accepted date..:
2011-02-13
Url:
36
Influence of metal cofactors and water on the catalytic mechanism of creatininase-creatinine in aqueous solution from molecular dynamics simulation and quantum study
Influence of metal cofactors and water on the catalytic mechanism of creatininase-creatinine in aqueous solution from molecular dynamics simulation and quantum study
Jitonnom J, Nimmanpipug P, Kodchakorn K., et al. 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; 24:879-886.
Journal Title:
National / International:
International
Published:
Published
Vol.:
24
Issue No.:
10
Number.:
From Page.:
879
To Page.:
886
DOI no.:
Accepted date..:
2010-10-01
Url:
37
Pairwise decomposition of residue interaction energies of single chain Fv with HIV-1 p17 epitope variants