Jitrayut Jitonnom

Publications

• Catalytic oxidation of glucose with hydrogen peroxide and colloidal gold as pseudo-homogenous catalyst: A combined experimental and theoretical investigation
• Hybrid QM/MM study on the deglycosylation step of chitin hydrolysis catalysed by chitinase B from Serratia marcescens
• Acetylcholinesterase inhibitory activity and molecular docking study of steroidal alkaloids from Holarrhena pubescens barks
• Pairwise decomposition of residue interaction energies of single chain Fv with HIV-1 p17 epitope variants
• Insights into conformational changes of procarboxypeptidase A and B from simulations: A plausible explanation for different intrinsic activity
• A DFT study of the unusual substrate-assisted mechanism of Serratia marcescens chitinase B reveals the role of solvent and mutational effect on catalysis
• Theoretical investigation on the electronic and optical properties of poly(fluorenevinylene) derivatives as light-emitting materials
• Influence of metal cofactors and water on the catalytic mechanism of creatininase-creatinine in aqueous solution from molecular dynamics simulation and quantum study
• Theoretical studies on aluminum trialkoxide-initiated lactone ring-opening polymerizations: Roles of alkoxide substituent and monomer ring structure
• Quantum mechanics/molecular mechanics modeling of substrate-assisted catalysis in family 18 chitinases: Conformational changes and the role of Asp142 in catalysis in ChiB
• Low-energy plasma immersion ion implantation modification of bacteria to enhance hydrolysis of biomass materials
• QM/MM modeling of the hydrolysis and transfructosylation reactions of fructosyltransferase from Aspergillus japonicas, an enzyme that produces prebiotic fructooligosaccharide
• A computational H5N1 neuraminidase model and its binding to commercial drugs
• Theoretical study on the mechanism and kinetics of ring-opening polymerization of cyclic esters initiated by tin(II) n-butoxide
• Comparative study on activation mechanism of carboxypeptidase A1, A2 and B: First insights from steered molecular dynamics simulations
• QM/MM free-energy simulations of reaction in serratia marcescens chitinase b reveal the protonation state of asp142 and the critical role of tyr214
• Role of water coordination at zinc binding site and its catalytic pathway of dizinc creatininase: insights from quantum cluster approach
• Effects of silicon-bridge and π-ligands on the electronic structures and related properties of dimethyl zirconocene polymerization catalysts: A comparative theoretical study
• Cationic ring-opening polymerization of cyclic carbonates and lactones by group 4 metallocenes: A theoretical study on mechanism and ring-strain effects
• Computational Design of Peptide Inhibitor Based on Modifications of Proregion from Plutella xylostella Midgut Trypsin
• A computational study of the reaction mechanism and stereospecificity of dihydropyrimidinase
• Mechanism of ring‐opening polymerization of l ‐lactide by lanthanide aryloxide: A theoretical study on the effect of the aryloxide ligands on the process
• Active site dynamics and catalytic mechanism in arabinan hydrolysis catalyzed by GH43 endo-arabinanase from QM/MM molecular dynamics simulation and potential energy surface
• Effect of ligand structure in the trimethylene carbonate polymerization by cationic zirconocene catalysts: A “naked model” DFT study
• Quantum Mechanics/Molecular Mechanics Simulations Identify the Ring-Opening Mechanism of Creatininase
• Theoretical study of the arabinan hydrolysis by an inverting GH43 arabinanase
• Data characterizing the energetics of enzyme-catalyzed hydrolysis and transglycosylation reactions by DFT cluster model calculations
• Data on electronic structures for the study of ligand effects on the zirconocene-mediated trimethylene carbonate polymerization
• DFT study of formation and properties of dinuclear zirconocene cations: Effects of ligand structure, solvent, and metal on the dimerization process
• DFT study of lactide ring-opening polymerizations by aluminium trialkoxides: Understanding the effects of monomer, alkoxide substituent, solvent and metal
• Mechanism of ring‐opening polymerization of l‐lactide by lanthanide aryloxide: A theoretical study on the effect of the aryloxide ligands on the process
• Multiscale QM/MM Simulations Identify the Roles of Asp239 and 1-OH···Nucleophile in Transition State Stabilization in Arabidopsis thaliana Cell-Wall Invertase 1
• Virtual Evaluation of Insecticidal Potential of Fused Vip3Aa and Garlic Lectin against Fall Armyworm (Spodoptera frugiperda)
• Inhibitory Potential of a Designed Peptide Inhibitor Based on Zymogen Structure of Trypsin from Spodoptera frugiperda: In Silico Insights
• Systematic Functional and Computational Analysis of Glucose-Binding Residues in Glycoside Hydrolase Family GH116
• Structural basis for inhibition of a GH116 β-glucosidase and its missense mutants by GBA2 inhibitors: Crystallographic and quantum chemical study
• DFT study of sucrose hydrolysis by a GH32 cell-wall invertase, a key enzyme in carbohydrate metabolism
• Binding interactions and in silico ADME prediction of isoconessimine derivatives as potent acetylcholinesterase inhibitors
• Computational evaluation of zirconocene catalysts for epsilon-caprolactone cationic ring-opening polymerization
• 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
• 3D-QSAR and molecular docking studies of peptide-hybrids as dengue virus NS2B/NS3 protease inhibitors
• Steric and Electronic Effects of Zirconocenealkyl-Borate Ion Pairs on Catalyst Activation: A Theoretical Study
• Exploring the Effect of Zr:B Ratio on the Stability and Reactivity of Activated ε-Caprolactone Complexes: A DFT, QTAIM and NCI Study
• Ligand Structure Effects on the Stability of Cationic Zirconocene Dimethylaniline Complexes: Insights from Density Functional Theory
• Protonation State of Active-Site Histidines, Reaction Mechanism and Stereoselectivity in β-Alanine Synthase: A Computational Study
• Origin of Comonomer Reactivity in Zirconocene-Mediated Polymerization of 2-Oxazoline and ε-Caprolactone: Insights from DFT
• QM/MM MD Simulations on the Origin of Donor/Acceptor Selectivity of Family GH51 α-L-Arabinofuranosidase-Catalyzed Hydrolysis and Transglycosylation Reactions
• Computational Evidence for a Water-Assisted Proton-Transfer Mechanism in Uronate Isomerase from Bacillus Halodurans (Bh0493)