List of works - Jitrayut Jitonnom

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

scientific article published on 16 December 2014

A computational H5N1 neuraminidase model and its binding to commercial drugs

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

scientific article published on 2 February 2016

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

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

scientific article published on 23 September 2012

Computational design of peptide inhibitor based on modifications of proregion from Plutella xylostella midgut trypsin.

scientific article published on 30 January 2012

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

scientific article published on 7 February 2018

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

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

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

scientific article published on 28 August 2010

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

article published in 2012

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

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

article

QM/MM Free-Energy Simulations of Reaction in Serratia marcescens Chitinase B Reveal the Protonation State of Asp142 and the Critical Role of Tyr214

scientific article published on 29 April 2014

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

scientific article published on 24 November 2017

Quantum Mechanics/Molecular Mechanics Modeling of Substrate-Assisted Catalysis in Family 18 Chitinases: Conformational Changes and the Role of Asp142 in Catalysis in ChiB

article

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

scientific article published on 15 November 2017

Theoretical Investigation on the Electronic and Optical Properties of Poly(fluorenevinylene) Derivatives as Light-Emitting Materials

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

article

Theoretical study of the arabinan hydrolysis by an inverting GH43 arabinanase

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

article

List of works by Jitrayut Jitonnom

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 computational H5N1 neuraminidase model and its binding to commercial drugs

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

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

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

Computational design of peptide inhibitor based on modifications of proregion from Plutella xylostella midgut trypsin.

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

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

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

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

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

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

QM/MM Free-Energy Simulations of Reaction in Serratia marcescens Chitinase B Reveal the Protonation State of Asp142 and the Critical Role of Tyr214

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

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 Simulations Identify the Ring-Opening Mechanism of Creatininase

Theoretical Investigation on the Electronic and Optical Properties of Poly(fluorenevinylene) Derivatives as Light-Emitting Materials

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

Theoretical study of the arabinan hydrolysis by an inverting GH43 arabinanase

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