Quynh M. Thai

Ho Chi Minh City, SG, Viet Nam

Last Updated: 09/26/2026

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Found 13 publications

Computational Drug Repurposing Predicts FDA-Approved Drugs as Potential Inhibitors of Chikungunya Virus nsP2 Protease.

Computational Drug Repurposing Predicts FDA-Approved Drugs as Potential Inhibitors of Chikungunya Virus nsP2 Protease.

Journal: The journal of physical chemistry. B

Published: May 29, 2026

Aβ42 Adopts a Stronger Binding Affinity to the Gold Surface than Aβ40.

Aβ42 Adopts a Stronger Binding Affinity to the Gold Surface than Aβ40.

Journal: The journal of physical chemistry. B

Published: January 21, 2026

Targeting SARS-CoV-2 RNA-dependent RNA polymerase with the coumarin derivative BPR2-D2: Evidence from cell-based and enzymatic studies.

Targeting SARS-CoV-2 RNA-dependent RNA polymerase with the coumarin derivative BPR2-D2: Evidence from cell-based and enzymatic studies.

Journal: Biomedicine & pharmacotherapy = Biomedecine & pharmacotherapie

Published: March 17, 2025

Discovery of novel theophylline derivatives bearing tetrazole scaffold for the treatment of Alzheimer's disease.

Discovery of novel theophylline derivatives bearing tetrazole scaffold for the treatment of Alzheimer's disease.

Journal: RSC advances

Published: January 20, 2025

Dimerization of the Aβ42 under the Influence of the Gold Nanoparticle: A REMD Study.

Dimerization of the Aβ42 under the Influence of the Gold Nanoparticle: A REMD Study.

Journal: The journal of physical chemistry. B

Published: November 07, 2024

MedChemExpress compounds prevent neuraminidase N1 via physics- and knowledge-based methods.

MedChemExpress compounds prevent neuraminidase N1 via physics- and knowledge-based methods.

Journal: RSC advances

Published: April 09, 2024

Searching for potential acetylcholinesterase inhibitors: a combined approach of multi-step similarity search, machine learning and molecular dynamics simulations.

Searching for potential acetylcholinesterase inhibitors: a combined approach of multi-step similarity search, machine learning and molecular dynamics simulations.

Journal: Royal Society open science

Published: April 04, 2024

Silver nanoparticles alter the dimerization of Aβ42 studied by REMD simulations.

Silver nanoparticles alter the dimerization of Aβ42 studied by REMD simulations.

Journal: RSC advances

Published: March 22, 2024

Estimating AChE inhibitors from MCE database by machine learning and atomistic calculations.

Estimating AChE inhibitors from MCE database by machine learning and atomistic calculations.

Journal: Journal of molecular graphics & modelling

Published: February 02, 2024

Alchemical approach performance in calculating the ligand-binding free energy.

Alchemical approach performance in calculating the ligand-binding free energy.

Journal: RSC advances

Published: January 27, 2024

Computational discovery of tripeptide inhibitors targeting monkeypox virus A42R profilin-like protein.

Computational discovery of tripeptide inhibitors targeting monkeypox virus A42R profilin-like protein.

Journal: Journal of molecular graphics & modelling

Published: October 24, 2023

Machine learning combines atomistic simulations to predict SARS-CoV-2 Mpro inhibitors from natural compounds.

Machine learning combines atomistic simulations to predict SARS-CoV-2 Mpro inhibitors from natural compounds.

Journal: Molecular diversity

Published: November 02, 2022

Showing 1-12 of 13

Last Updated: 09/26/2026