Thanyada Rungrotmongkol
Orcid: 0000-0002-7402-3235
According to our database1,
Thanyada Rungrotmongkol
authored at least 22 papers
between 2009 and 2024.
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Bibliography
2024
Machine learning-guided design of potent darunavir analogs targeting HIV-1 proteases: A computational approach for antiretroviral drug discovery.
J. Comput. Chem., May, 2024
GraphEGFR: Multi-task and transfer learning based on molecular graph attention mechanism and fingerprints improving inhibitor bioactivity prediction for EGFR family proteins on data scarcity.
J. Comput. Chem., 2024
Evaluating solubility, stability, and inclusion complexation of oxyresveratrol with various β-cyclodextrin derivatives using advanced computational techniques and experimental validation.
Comput. Biol. Chem., 2024
2023
Enhancement by pyrazolones of colistin efficacy against mcr-1-expressing E. coli: an in silico and in vitro investigation.
J. Comput. Aided Mol. Des., October, 2023
Identification of Promising Sulfonamide Chalcones as Inhibitors of SARS-CoV-2 3CL<sup>pro</sup> through Structure-Based Virtual Screening and Experimental Approaches.
J. Chem. Inf. Model., August, 2023
Structure-based virtual screening for potent inhibitors of GH-20 <i>β</i>-N-acetylglucosaminidase: Classical and machine learning scoring functions, and molecular dynamics simulations.
Comput. Biol. Chem., June, 2023
2022
Halogenated Baicalein as a Promising Antiviral Agent toward SARS-CoV-2 Main Protease.
J. Chem. Inf. Model., 2022
Structural dynamics and kinase inhibitory activity of three generations of tyrosine kinase inhibitors against wild-type, L858R/T790M, and L858R/T790M/C797S forms of EGFR.
Comput. Biol. Medicine, 2022
Insights into binding molecular mechanism of hemagglutinin H3N2 of influenza virus complexed with arbidol and its derivative: A molecular dynamics simulation perspective.
Comput. Biol. Chem., 2022
2021
In silico and in vitro anti-AChE activity investigations of constituents from Mytragyna speciosa for Alzheimer's disease treatment.
J. Comput. Aided Mol. Des., 2021
2020
Source of oseltamivir resistance due to single E119D and double E119D/H274Y mutations in pdm09H1N1 influenza neuraminidase.
J. Comput. Aided Mol. Des., 2020
2019
Understanding of the drug resistance mechanism of hepatitis C virus NS3/4A to paritaprevir due to D168N/Y mutations: A molecular dynamics simulation perspective.
Comput. Biol. Chem., 2019
2018
Theoretical and Experimental Studies on Inclusion Complexes of Pinostrobin and β-Cyclodextrins.
Sensors, 2018
2017
Comparison of Implicit and Explicit Solvation Models for <i>Iota</i>-Cyclodextrin Conformation Analysis from Replica Exchange Molecular Dynamics.
J. Chem. Inf. Model., 2017
2016
Role of R292K mutation in influenza H7N9 neuraminidase toward oseltamivir susceptibility: MD and MM/PB(GB)SA study.
J. Comput. Aided Mol. Des., 2016
2015
Molecular Dynamics Simulations of the Interaction of Beta Cyclodextrin with a Lipid Bilayer.
J. Chem. Inf. Model., 2015
2014
Key Binding and Susceptibility of NS3/4A Serine Protease Inhibitors against Hepatitis C Virus.
J. Chem. Inf. Model., 2014
2013
Effect of Halogen Substitutions on dUMP to Stability of Thymidylate Synthase/dUMP/mTHF Ternary Complex Using Molecular Dynamics Simulation.
J. Chem. Inf. Model., 2013
2012
Molecular Dynamic Behavior and Binding Affinity of Flavonoid Analogues to the Cyclin Dependent Kinase 6/cyclin D Complex.
J. Chem. Inf. Model., 2012
2010
Evolution of Human Receptor Binding Affinity of H1N1 Hemagglutinins from 1918 to 2009 Pandemic Influenza A Virus.
J. Chem. Inf. Model., 2010
2009
Dynamic Behavior of Avian Influenza A Virus Neuraminidase Subtype H5N1 in Complex with Oseltamivir, Zanamivir, Peramivir, and Their Phosphonate Analogues.
J. Chem. Inf. Model., 2009
J. Chem. Inf. Model., 2009