Catalytic properties of a free hydroxyl on a silica, a zeolite, and modified zeolites: quantum-chemical model calculations

by Jumras Limtrakul, Supa Hannongbua
Published 2018

Predicting the Binding Affinity of P38 Map Kinase Inhibitors using Free Energy Calculations

by Warabhorn Boonyarat, Patchreenart Saparpakorn, Supa Hannongbua
Published 2019

Nuclear quantum effect and temperature dependency on the hydrogen-bonded structure of 7-azaindole dimer

by Nawee Kungwan, Yudai Ogata, Supa Hannongbua, Masanori Tachikawa
Published 2018

Structural insights into the interactions of phorbol ester and bryostatin complexed with protein kinase C: a comparative molecular dynamics simulation study

by Patcharapong Thangsunan, Suriya Tateing, Supa Hannongbua, Nuttee Suree
Published 2018

Nuclear quantum effect and temperature dependency on the hydrogen-bonded structure of 7-azaindole dimer

by Nawee Kungwan, Yudai Ogata, Supa Hannongbua, Masanori Tachikawa
Published 2018

Electronic properties of alkoxy derivatives of poly(para-phenylenevinylene) , investigated by time-dependent density functional theory calculations

by Songwut Suramitr, Teerakiat Kerdcharoen, Toemsak Srikhirin, Supa Hannongbua
Published 2018

3D pharmacophore mapping using 4D QSAR analysis for the cytotoxicity of lamellarins against human hormone-dependent T47D breast cancer cells

by Poonsiri Thipnate, Jianzhong Liu, Supa Hannongbua, A. J. Hopfinger
Published 2018

Dynamics simulations of excited-state triple proton transfer in7-azaindole complexes with water, water-methanol and methanol

by Rathawat Daengngern, Khanittha Kerdpol, Nawee Kungwan, Supa Hannongbua, Mario Barbatti
Published 2018

Theoretical study on excited-state intermolecular proton transfer reactions of 1H-pyrrolo[3,2-h]quinoline with water and methanol

by Nawee Kungwan, Rathawat Daengngern, Tammarat Piansawan, Supa Hannongbua, Mario Barbatti
Published 2018

Dynamics simulations of excited-state triple proton transfer in7-azaindole complexes with water, water-methanol and methanol

by Rathawat Daengngern, Khanittha Kerdpol, Nawee Kungwan, Supa Hannongbua, Mario Barbatti
Published 2018

Theoretical study on excited-state intermolecular proton transfer reactions of 1H-pyrrolo[3,2-h]quinoline with water and methanol

by Nawee Kungwan, Rathawat Daengngern, Tammarat Piansawan, Supa Hannongbua, Mario Barbatti
Published 2018

Complete reaction mechanisms of mercury oxidation on halogenated activated carbon

by Chompoonut Rungnim, Vinich Promarak, Supa Hannongbua, Nawee Kungwan, Supawadee Namuangruk
Published 2018

Effects of the second hydration shell on excited-state multiple proton transfer: Dynamics simulations of 7-azaindole: (h<inf>2</inf>o)<inf>1-5</inf> clusters in the gas phase

by Nawee Kungwan, Khanittha Kerdpol, Rathawat Daengngern, Supa Hannongbua, Mario Barbatti
Published 2018

Effects of the second hydration shell on excited-state multiple proton transfer: Dynamics simulations of 7-azaindole: (h<inf>2</inf>o)<inf>1-5</inf> clusters in the gas phase

by Nawee Kungwan, Khanittha Kerdpol, Rathawat Daengngern, Supa Hannongbua, Mario Barbatti
Published 2018

Effects of the CN and NH2 substitutions on the geometrical and optical properties of model vinylfluorenes, based on DFT calculations

by Wichanee Meeto, Songwut Suramitr, Vladimír Lukeš, Peter Wolschann, Supa Hannongbua
Published 2018

Insight into HIV-1 reverse transcriptase - Aptamer interaction from molecular dynamics simulations

by Niran Aeksiri, Napat Songtawee, M. Paul Gleeson, Supa Hannongbua, Kiattawee Choowongkomon
Published 2018

Theoretical investigation on the electronic and optical properties of poly(fluorenevinylene) derivatives as light-emitting materials

by Nawee Kungwan, Thanisorn Yakhanthip, Jitrayut Jitonnom, Piched Anuragudom, Siriporn Jungsuttiwong, Supa Hannongbua
Published 2018

New racemosol derivatives as potent cyclooxygenase (COX) inhibitors

by Saiphon Songarsa, Shuleewan Rajviroongit, Darinee Sae-Tang, Supa Hannongbua, Kanyawim Kirtikara, Prasat Kittakoop
Published 2018

Rapid activity prediction of HIV-1 integrase inhibitors: harnessing docking energetic components for empirical scoring by chemometric and artificial neural network approaches

by Patcharapong Thangsunan, Sila Kittiwachana, Puttinan Meepowpan, Nawee Kungwan, Panchika Prangkio, Supa Hannongbua, Nuttee Suree
Published 2018

Bridged tricyclic sesquiterpenes from the tubercle nudibranch Phyllidia coelestis Bergh

by Sunan Jaisamut, Samran Prabpai, Chompoonuch Tancharoen, Supreeya Yuenyongsawad, Supa Hannongbua, Palangpon Kongsaeree, Anuchit Plubrukarn
Published 2018