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Proteins|October 26, 2005
Binding energy analysis for wild-type and Y181C mutant HIV-1 RT/8-Cl TIBO complex structures: quantum chemical calculations based on the ONIOM methodSuwipa Saen-oon, Mayuso Kuno, Supa HannongbuaJournal of Molecular Graphics & Modelling|November 16, 2010
QM methods in structure based design: utility in probing protein-ligand interactionsM Paul Gleeson, Supa Hannongbua, Duangkamol GleesonJournal of Chemical Information and Computer Sciences|September 23, 2003
Structural flexibility of non-nucleoside HIV-1 reverse transcriptase inhibitor: 9-Cl TIBO as explained by potential energy surface and (13)C and (1)H NMR calculations, based on ab initio and density functional studySuwipa Saen-Oon, Supa Hannongbua, Peter WolschannJournal of Molecular Graphics & Modelling|October 19, 2006
Active site dynamics and combined quantum mechanics/molecular mechanics (QM/MM) modelling of a HIV-1 reverse transcriptase/DNA/dTTP complexThanyada Rungrotmongkol, Adrian J Mulholland, Supa HannongbuaJournal of Biomolecular Structure & Dynamics|July 10, 2015
Insight into the structural requirements of aminopyrimidine derivatives for good potency against both purified enzyme and whole cells of M. tuberculosis: combination of HQSAR, CoMSIA, and MD simulation studiesAuradee Punkvang, Supa Hannongbua, Patchreenart Saparpakorn, et al.Journal of Molecular Graphics & Modelling|December 30, 2014
A DFT study of the unusual substrate-assisted mechanism of Serratia marcescens chitinase B reveals the role of solvent and mutational effect on catalysisJitrayut Jitonnom, Chanchai Sattayanon, Nawee Kungwan, et al.Journal of Molecular Modeling|April 30, 2013
Key role of hydrazine to the interaction between oxaloacetic against phosphoenolpyruvic carboxykinase (PEPCK): ONIOM calculationsPongthep Prajongtat, Darinee Sae-Tang Phromyothin, Supa HannongbuaChemical Biology & Drug Design|August 7, 2020
Novel peptides with HIV-1 reverse transcriptase inhibitory activity derived from the fruits of Quercus infectoriaSupaphorn Seetaha, Supa Hannongbua, Jatuporn Rattanasrisomporn, et al.Molecular Diversity|July 30, 2024
Role of interaction mode of phenanthrene derivatives as selective PDE5 inhibitors using molecular dynamics simulations and quantum chemical calculationsSupawadee Sainimnuan, Aunlika Chimprasit, Supa Hannongbua, et al.Chemico-Biological Interactions|May 25, 2021
Binding interaction of protoberberine alkaloids against acetylcholinesterase (AChE) using molecular dynamics simulations and QM/MM calculationsPhujinn Honorio, Supawadee Sainimnuan, Supa Hannongbua, et al.Pageof 12