Wijitra Meelua

Phayao, 56000, Thailand

Last Updated: 09/26/2026

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Found 10 publications

Exploring the effect of Zr/B ratio on the stability and reactivity of activated ε-caprolactone complexes: A DFT, QTAIM and NCI study.

Exploring the effect of Zr/B ratio on the stability and reactivity of activated ε-caprolactone complexes: A DFT, QTAIM and NCI study.

Journal: Journal of molecular graphics & modelling

Published: December 11, 2024

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.

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.

Journal: RSC advances

Published: February 15, 2024

3D-QSAR and molecular docking studies of peptide-hybrids as dengue virus NS2B/NS3 protease inhibitors.

3D-QSAR and molecular docking studies of peptide-hybrids as dengue virus NS2B/NS3 protease inhibitors.

Journal: Chemico-biological interactions

Published: December 26, 2023

Structural basis for inhibition of a GH116 β-glucosidase and its missense mutants by GBA2 inhibitors: Crystallographic and quantum chemical study.

Structural basis for inhibition of a GH116 β-glucosidase and its missense mutants by GBA2 inhibitors: Crystallographic and quantum chemical study.

Journal: Chemico-biological interactions

Published: May 25, 2023

Computational evaluation of zirconocene catalysts for ε-caprolactone cationic ring-opening polymerization.

Computational evaluation of zirconocene catalysts for ε-caprolactone cationic ring-opening polymerization.

Journal: Scientific reports

Published: May 24, 2023

A computational study of the reaction mechanism and stereospecificity of dihydropyrimidinase.

A computational study of the reaction mechanism and stereospecificity of dihydropyrimidinase.

Journal: Physical chemistry chemical physics : PCCP

Published: March 13, 2023

Binding interactions and in silico ADME prediction of isoconessimine derivatives as potent acetylcholinesterase inhibitors.

Binding interactions and in silico ADME prediction of isoconessimine derivatives as potent acetylcholinesterase inhibitors.

Journal: Journal of molecular graphics & modelling

Published: February 10, 2023

Role of water coordination at zinc binding site and its catalytic pathway of dizinc creatininase: insights from quantum cluster approach.

Role of water coordination at zinc binding site and its catalytic pathway of dizinc creatininase: insights from quantum cluster approach.

Journal: Journal of computer-aided molecular design

Published: December 01, 2021

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.

Journal: Journal of biomolecular structure & dynamics

Published: March 15, 2021

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

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

Journal: Data in brief

Published: November 21, 2017

Showing 1-10 of 10

Last Updated: 09/26/2026