Multiscale QM/MM Simulations Identify the Roles of Asp239 and 1-OH···Nucleophile in Transition State Stabilization in Arabidopsis thaliana Cell-Wall Invertase 1
Assoc. Prof. Dr. Jitrayut Jitonnom
Journal
2023
Detail
Title:
Multiscale QM/MM Simulations Identify the Roles of Asp239 and 1-OH···Nucleophile in Transition State Stabilization in Arabidopsis thaliana Cell-Wall Invertase 1
Author:
Assoc. Prof. Dr. Jitrayut Jitonnom
Reference:
Wijitra Meelua, Tanchanok Wanjai, Natechanok Thinkumrob, Ran Friedman, Jitrayut Jitonnom.Journal of Chemical Information and Modeling.63.2023
Mechanism of ring‐opening polymerization of l‐lactide by lanthanide aryloxide: A theoretical study on the effect of the aryloxide ligands on the process
Assoc. Prof. Dr. Jitrayut Jitonnom
Journal
2023
Detail
Title:
Mechanism of ring‐opening polymerization of l‐lactide by lanthanide aryloxide: A theoretical study on the effect of the aryloxide ligands on the process
Virtual Evaluation of Insecticidal Potential of Fused Vip3Aa and Garlic Lectin against Fall Armyworm (Spodoptera frugiperda)
Assoc. Prof. Dr. Jitrayut Jitonnom
Journal
2022
Detail
Title:
Virtual Evaluation of Insecticidal Potential of Fused Vip3Aa and Garlic Lectin against Fall Armyworm (Spodoptera frugiperda)
Author:
Assoc. Prof. Dr. Jitrayut Jitonnom
Reference:
PAPER IN PRESS
Journal Title:
National / International:
International
Published:
Published
Vol.:
49
Issue No.:
4
Number.:
-
From Page.:
-
To Page.:
-
DOI no.:
-
Accepted date..:
2022-01-23
Url:
6
Systematic Functional and Computational Analysis of Glucose-Binding Residues in Glycoside Hydrolase Family GH116
Assoc. Prof. Dr. Jitrayut Jitonnom
Journal
2022
Detail
Title:
Systematic Functional and Computational Analysis of Glucose-Binding Residues in Glycoside Hydrolase Family GH116
Author:
Assoc. Prof. Dr. Jitrayut Jitonnom
Reference:
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.
Journal Title:
National / International:
International
Published:
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
Assoc. Prof. Dr. Jitrayut Jitonnom
Journal
2021
Detail
Title:
Inhibitory Potential of a Designed Peptide Inhibitor Based on Zymogen Structure of Trypsin from Spodoptera frugiperda: In Silico Insights
Author:
Assoc. Prof. Dr. Jitrayut Jitonnom
Reference:
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.
Journal Title:
National / International:
International
Published:
Published
Vol.:
27
Issue No.:
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
Assoc. Prof. Dr. Jitrayut Jitonnom
Journal
2021
Detail
Title:
Active site dynamics and catalytic mechanism in arabinan hydrolysis catalyzed by GH43 endo-arabinanase from QM/MM molecular dynamics simulation and potential energy surface
Author:
Assoc. Prof. Dr. Jitrayut Jitonnom
Reference:
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
Published:
Published
Vol.:
Issue No.:
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
Assoc. Prof. Dr. Jitrayut Jitonnom
Journal
2020
Detail
Title:
DFT study of lactide ring-opening polymerizations by aluminium trialkoxides: Understanding the effects of monomer, alkoxide substituent, solvent and metal
Author:
Assoc. Prof. Dr. Jitrayut Jitonnom
Reference:
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
Published:
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
Assoc. Prof. Dr. Jitrayut Jitonnom
Journal
2019
Detail
Title:
DFT study of formation and properties of dinuclear zirconocene cations: Effects of ligand structure, solvent, and metal on the dimerization process
Author:
Assoc. Prof. Dr. Jitrayut Jitonnom
Reference:
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.
Journal Title:
National / International:
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
Assoc. Prof. Dr. Jitrayut Jitonnom
Journal
2018
Detail
Title:
Data on electronic structures for the study of ligand effects on the zirconocene-mediated trimethylene carbonate polymerization
Author:
Assoc. Prof. Dr. Jitrayut Jitonnom
Reference:
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.
Assoc. Prof. Dr. Jitrayut Jitonnom
Journal
2018
Detail
Title:
The use of aluminum trialkoxide for synthesis of poly (ε-caprolactone) and poly (δ-valerolactone): A comparative study.
Author:
Assoc. Prof. Dr. Jitrayut Jitonnom
Reference:
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.
Journal Title:
National / International:
International
Published:
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
Assoc. Prof. Dr. Jitrayut Jitonnom
Journal
2018
Detail
Title:
Exploring the interaction mechanism between cyclopeptide dc3 and androgen receptor using molecular dynamics simulations and free energy calculations
Author:
Assoc. Prof. Dr. Jitrayut Jitonnom
Reference:
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
Published:
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
Assoc. Prof. Dr. Jitrayut Jitonnom
Journal
2018
Detail
Title:
Data characterizing the energetics of enzyme-catalyzed hydrolysis and transglycosylation reactions by DFT cluster model calculations
Author:
Assoc. Prof. Dr. Jitrayut Jitonnom
Reference:
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
Issue No.:
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
Assoc. Prof. Dr. Jitrayut Jitonnom
Journal
2018
Detail
Title:
Theoretical study of the arabinan hydrolysis by an inverting GH43 arabinanase
Author:
Assoc. Prof. Dr. Jitrayut Jitonnom
Reference:
J Jitonnom, S Hannongbua.Theoretical study of the arabinan hydrolysis by an inverting GH43 arabinanase;44(8):631-637
Journal Title:
National / International:
International
Published:
Published
Vol.:
44
Issue No.:
8
Number.:
From Page.:
631
To Page.:
637
DOI no.:
https://doi.org/10.1080/08927022.2017.1422212
Accepted date..:
2017-10-23
Url:
16
Quantum mechanics/molecular mechanics simulations identify the ring-opening mechanism of creatininase
Assoc. Prof. Dr. Jitrayut Jitonnom
Journal
2017
Detail
Title:
Quantum mechanics/molecular mechanics simulations identify the ring-opening mechanism of creatininase
Author:
Assoc. Prof. Dr. Jitrayut Jitonnom
Reference:
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
Published:
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
Assoc. Prof. Dr. Jitrayut Jitonnom
Journal
2017
Detail
Title:
Targeting dengue virus NS-3 helicase by ligand based pharmacophore modeling and structure based virtual screening
Author:
Assoc. Prof. Dr. Jitrayut Jitonnom
Reference:
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:
National / International:
International
Published:
Published
Vol.:
5
Issue No.:
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
Assoc. Prof. Dr. Jitrayut Jitonnom
Journal
2017
Detail
Title:
The binding mode of the sonic hedgehog inhibitor robotnikinin, a combined docking and QM/MM MD study
Author:
Assoc. Prof. Dr. Jitrayut Jitonnom
Reference:
M Hitzenberger, D Schuster, T S Hofer. The binding mode of the sonic hedgehog inhibitor robotnikinin, a combined docking and QM/MM MD study;5:1-14
Journal Title:
National / International:
International
Published:
Published
Vol.:
5
Issue No.:
Number.:
From Page.:
1
To Page.:
14
DOI no.:
https://doi.org/10.3389/fchem.2017.00076
Accepted date..:
2017-09-25
Url:
19
Effect of ligand structure in the trimethylene carbonate polymerization by cationic zirconocene catalysts: A “naked model” DFT study
Assoc. Prof. Dr. Jitrayut Jitonnom
Journal
2017
Detail
Title:
Effect of ligand structure in the trimethylene carbonate polymerization by cationic zirconocene catalysts: A “naked model” DFT study
Author:
Assoc. Prof. Dr. Jitrayut Jitonnom
Reference:
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
Assoc. Prof. Dr. Jitrayut Jitonnom
Journal
2017
Detail
Title:
Cationic ring-opening polymerization of cyclic carbonates and lactones by group 4 metallocenes: A theoretical study on mechanism and ring-strain effects
Author:
Assoc. Prof. Dr. Jitrayut Jitonnom
Reference:
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.