Litchi chinensis-derived terpenoid as anti-HIV-1 protease agent: Structural design from molecular dynamics simulations

by Piyarat Nimmanpipug, Vannajan S. Lee, Peter Wolschann, Supot Hannongbua
Published 2018

Litchi chinensis-derived terpenoid as anti-HIV-1 protease agent: Structural design from molecular dynamics simulations

by Piyarat Nimmanpipug, Vannajan S. Lee, Peter Wolschann, Supot Hannongbua
Published 2018

Molecular dynamics simulations of asymmetric heterodimers of HER1/HER2 complexes

by Chonticha Suwattanasophon, Napat Songtawee, Peter Wolschann, Kiattawee Choowongkomon
Published 2019

Effect of cyclodextrin types and co-solvent on solubility of a poorly water soluble drug

by Suporn Charumanee, Siriporn Okonogi, Jakkapan Sirithunyalug, Peter Wolschann, Helmut Viernstein
Published 2018

The inclusion complexation of daidzein with β-cyclodextrin and 2,6-dimethyl-β-cyclodextrin: a theoretical and experimental study

by Thanyada Rungrotmongkol, Tipsuda Chakcharoensap, Piamsook Pongsawasdi, Nawee Kungwan, Peter Wolschann
Published 2018

Metadynamics supports molecular dynamics simulation-based binding affinities of eucalyptol and beta-cyclodextrin inclusion complexes

by Bodee Nutho, Nadtanet Nunthaboot, Peter Wolschann, Nawee Kungwan, Thanyada Rungrotmongkol
Published 2018

Metadynamics supports molecular dynamics simulation-based binding affinities of eucalyptol and beta-cyclodextrin inclusion complexes

by Bodee Nutho, Nadtanet Nunthaboot, Peter Wolschann, Nawee Kungwan, Thanyada Rungrotmongkol
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

Molecular recognition of naphthoquinone-containing compounds against human DNA topoisomerase IIα ATPase domain: A molecular modeling study

by Panupong Mahalapbutr, Phakawat Chusuth, Nawee Kungwan, Warinthorn Chavasiri, Peter Wolschann, Thanyada Rungrotmongkol
Published 2018

Molecular insights into inclusion complexes of mansonone E and H enantiomers with various β-cyclodextrins

by Panupong Mahalapbutr, Bodee Nutho, Peter Wolschann, Warinthorn Chavasiri, Nawee Kungwan, Thanyada Rungrotmongkol
Published 2018

Estimation of retention time in GC/MS of volatile metabolites in fragrant rice using principle components of molecular descriptors

by Nataporn Wijit, Sukon Prasitwattanaseree, Sugunya Mahatheeranont, Peter Wolschann, Supat Jiranusornkul, Piyarat Nimmanpipug
Published 2018

Theoretical investigation of 2-(iminomethyl)phenol in the gas phase as a prototype of ultrafast excited-state intramolecular proton transfer

by Rathawat Daengngern, Chanatkran Prommin, Thanyada Rungrotmongkol, Vinich Promarak, Peter Wolschann, Nawee Kungwan
Published 2018

Molecular recognition of naphthoquinone-containing compounds against human DNA topoisomerase IIα ATPase domain: A molecular modeling study

by Panupong Mahalapbutr, Phakawat Chusuth, Nawee Kungwan, Warinthorn Chavasiri, Peter Wolschann, Thanyada Rungrotmongkol
Published 2018

Estimation of retention time in GC/MS of volatile metabolites in fragrant rice using principle components of molecular descriptors

by Nataporn Wijit, Sukon Prasitwattanaseree, Sugunya Mahatheeranont, Peter Wolschann, Supat Jiranusornkul, Piyarat Nimmanpipug
Published 2018

Molecular insights into inclusion complexes of mansonone E and H enantiomers with various β-cyclodextrins

by Panupong Mahalapbutr, Bodee Nutho, Peter Wolschann, Warinthorn Chavasiri, Nawee Kungwan, Thanyada Rungrotmongkol
Published 2018

Structural dynamics and binding free energy of neral-cyclodextrins inclusion complexes: Molecular dynamics simulation

by Peerapong Wongpituk, Bodee Nutho, Wanwisa Panman, Nawee Kungwan, Peter Wolschann, Thanyada Rungrotmongkol, Nadtanet Nunthaboot
Published 2018

Conformation study of ε-cyclodextrin: Replica exchange molecular dynamics simulations

by Wasinee Khuntawee, Thanyada Rungrotmongkol, Peter Wolschann, Piamsook Pongsawasdi, Nawee Kungwan, Hisashi Okumura, Supot Hannongbua
Published 2018

Inclusion complexation of pinostrobin with various cyclodextrin derivatives

by Jintawee Kicuntod, Wasinee Khuntawee, Peter Wolschann, Piamsook Pongsawasdi, Warinthorn Chavasiri, Nawee Kungwan, Thanyada Rungrotmongkol
Published 2018

Structural dynamics and binding free energy of neral-cyclodextrins inclusion complexes: Molecular dynamics simulation

by Peerapong Wongpituk, Bodee Nutho, Wanwisa Panman, Nawee Kungwan, Peter Wolschann, Thanyada Rungrotmongkol, Nadtanet Nunthaboot
Published 2018

Excited-state intermolecular proton transfer reactions of 7-azaindole(MeOH)<inf>n</inf>(n = 1-3) clusters in the gas phase: On-the-fly dynamics simulation

by Rathawat Daengngern, Nawee Kungwan, Peter Wolschann, Adélia J.A. Aquino, Hans Lischka, Mario Barbatti
Published 2018