| Quantum mechanics/molecular mechanics modeling of substrate-assisted catalysis in family 18 chitinases: conformational changes and the role of Asp142 in catalysis in ChiB J Jitonnom, VS Lee, P Nimmanpipug, HA Rowlands, AJ Mulholland Biochemistry 50 (21), 4697-4711, 2011 | 77 | 2011 |
| QM/MM Free-Energy Simulations of Reaction in Serratia marcescens Chitinase B Reveal the Protonation State of Asp142 and the Critical Role of Tyr214 J Jitonnom, MAL Limb, AJ Mulholland The Journal of Physical Chemistry B 118 (18), 4771-4783, 2014 | 45 | 2014 |
| Theoretical study on the mechanism and kinetics of ring-opening polymerization of cyclic esters initiated by tin(II) n-butoxide C Sattayanon, W Sontising, J Jitonnom, P Meepowpan, W Punyodom, ... Computational and Theoretical Chemistry 1044, 29-35, 2014 | 37 | 2014 |
| Targeting dengue virus NS-3 helicase by ligand based pharmacophore modeling and structure based virtual screening SA Halim, S Khan, A Khan, A Wadood, F Mabood, J Hussain, A Al-Harrasi Frontiers in chemistry 5, 88, 2017 | 34 | 2017 |
| Pairwise decomposition of residue interaction energies of single chain Fv with HIV-1 p17 epitope variants VS Lee, P Tue-ngeun, S Nangola, K Kitidee, J Jitonnom, P Nimmanpipug, ... Molecular immunology 47 (5), 982-990, 2010 | 34 | 2010 |
| Acetylcholinesterase inhibitory activity and molecular docking study of steroidal alkaloids from Holarrhena pubescens barks S Cheenpracha, J Jitonnom, M Komek, T Ritthiwigrom, S Laphookhieo Steroids 108, 92-98, 2016 | 33 | 2016 |
| Theoretical studies on aluminum trialkoxide-initiated lactone ring-opening polymerizations: Roles of alkoxide substituent and monomer ring structure J Jitonnom, R Molloy, W Punyodom, W Meelua Computational and Theoretical Chemistry 1097, 25-32, 2016 | 31 | 2016 |
| 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 Journal of Molecular Graphics and Modelling 79, 175-184, 2018 | 22 | 2018 |
| The binding mode of the sonic hedgehog inhibitor robotnikinin, a combined docking and QM/MM MD study M Hitzenberger, D Schuster, TS Hofer Frontiers in Chemistry 5, 76, 2017 | 19 | 2017 |
| 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 Journal of Molecular Graphics and Modelling 56, 53-59, 2015 | 18 | 2015 |
| Computational Design of Peptide Inhibitor Based on Modifications of Proregion from Plutella xylostella Midgut Trypsin J Jitonnom, K Lomthaisong, VS Lee Chemical biology & drug design 79 (4), 583-593, 2012 | 18 | 2012 |
| Exploring the interaction mechanism between cyclopeptide dc3 and androgen receptor using molecular dynamics simulations and free energy calculations H Zhang, T Song, Y Yang, C Fu, J Li Frontiers in Chemistry 6, 119, 2018 | 17 | 2018 |
| Synthesis, growth, structural, optical, luminescence, surface and HOMO LUMO analysis of 2-[2-(4-cholro-phenyl)-vinyl]-1-methylquinolinium naphthalene-2-sulfonate organic single … S Karthigha, S Kalainathan, KUM Rao, F Hamada, M Yamada, Y Kondo Journal of Crystal Growth 436, 113-124, 2016 | 15 | 2016 |
| Theoretical investigation on the electronic and optical properties of poly (fluorenevinylene) derivatives as light-emitting materials T Yakhanthip, N Kungwan, J Jitonnom, P Anuragudom, S Jungsuttiwong, ... International journal of photoenergy 2011, 2011 | 13 | 2011 |
| Improvement of Neutralizing Activity of Human scFv Antibodies Against Hepatitis B Virus Binding Using CDR3 VH Mutant Library SG Park, YJ Jung, YY Lee, CM Yang, IJ Kim, JH Chung, IS Kim, YJ Lee, ... Viral Immunology 19 (1), 115-123, 2006 | 13 | 2006 |
| Effect of ligand structure in the trimethylene carbonate polymerization by cationic zirconocene catalysts: A “naked model” DFT study J Jitonnom, W Meelua Journal of Organometallic Chemistry 841, 48-56, 2017 | 12 | 2017 |
| Cationic ring-opening polymerization of cyclic carbonates and lactones by group 4 metallocenes: A theoretical study on mechanism and ring-strain effects J Jitonnom, W Meelua Journal of Theoretical and Computational Chemistry 16 (01), 1750003, 2017 | 12 | 2017 |
| Quantum mechanics/molecular mechanics simulations identify the ring-opening mechanism of creatininase J Jitonnom, JI Mujika, MW van der Kamp, AJ Mulholland Biochemistry 56 (48), 6377-6388, 2017 | 11 | 2017 |
| Effects of active site cleft residues on oligosaccharide binding, hydrolysis, and glycosynthase activities of rice BG lu1 and its mutants S Pengthaisong, JR Ketudat Cairns Protein Science 23 (12), 1738-1752, 2014 | 11 | 2014 |
| Active site dynamics and catalytic mechanism in arabinan hydrolysis catalyzed by GH43 endo-arabinanase from QM/MM molecular dynamics simulation and potential energy surface W Meelua, T Wanjai, N Thinkumrob, J Oláh, JI Mujika, JR Ketudat-Cairns, ... Journal of Biomolecular Structure and Dynamics 40 (16), 7439-7449, 2022 | 9 | 2022 |
Wijitra meeluaUniversity of PhayaoVerified email at up.ac.th
