Browsing by Author Peter Wolschann

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Issue DateTitleAuthor(s)
16-Jan-2019Cavity closure of 2-hydroxypropyl-β-cyclodextrin: Replica exchange molecular dynamics simulationsKhanittha Kerdpol; Jintawee Kicuntod; Peter Wolschann; Seiji Mori; Chompoonut Rungnim; Manaschai Kunaseth; Hisashi Okumura; Nawee Kungwan; Thanyada Rungrotmongkol
24-Apr-2017Comparison of Implicit and Explicit Solvation Models for Iota-Cyclodextrin Conformation Analysis from Replica Exchange Molecular DynamicsWasinee Khuntawee; Manaschai Kunaseth; Chompoonut Rungnim; Suradej Intagorn; Peter Wolschann; Nawee Kungwan; Thanyada Rungrotmongkol; Supot Hannongbua
1-Jan-2019Computational screening of chalcones acting against topoisomerase IIα and their cytotoxicity towards cancer cell linesKanyani Sangpheak; Monika Mueller; Nitchakan Darai; Peter Wolschann; Chonticha Suwattanasophon; Ritbey Ruga; Warinthon Chavasiri; Supaporn Seetaha; Kiattawee Choowongkomon; Nawee Kungwan; Chompoonut Rungnim; Thanyada Rungrotmongkol
5-May-2016Conformation study of ε-cyclodextrin: Replica exchange molecular dynamics simulationsWasinee Khuntawee; Thanyada Rungrotmongkol; Peter Wolschann; Piamsook Pongsawasdi; Nawee Kungwan; Hisashi Okumura; Supot Hannongbua
1-Dec-2016Effect of cyclodextrin types and co-solvent on solubility of a poorly water soluble drugSuporn Charumanee; Siriporn Okonogi; Jakkapan Sirithunyalug; Peter Wolschann; Helmut Viernstein
7-Jul-2012The effect of hydrogen bonding on the excited-state proton transfer in 2-(2′-hydroxyphenyl)benzothiazole: A TDDFT molecular dynamics studyNawee Kungwan; Felix Plasser; Adélia J.A. Aquino; Mario Barbatti; Peter Wolschann; Hans Lischka
15-Aug-2019Encapsulation of alpha-mangostin and hydrophilic beta-cyclodextrins revealed by all-atom molecular dynamics simulationsWiparat Hotarat; Sarunya Phunpee; Chompoonut Rungnim; Peter Wolschann; Nawee Kungwan; Uracha Ruktanonchai; Thanyada Rungrotmongkol; Supot Hannongbua
1-Jan-2017Estimation of retention time in GC/MS of volatile metabolites in fragrant rice using principle components of molecular descriptorsNataporn Wijit; Sukon Prasitwattanaseree; Sugunya Mahatheeranont; Peter Wolschann; Supat Jiranusornkul; Piyarat Nimmanpipug
15-Dec-2011Excited-state intermolecular proton transfer reactions of 7-azaindole(MeOH)<inf>n</inf>(n = 1-3) clusters in the gas phase: On-the-fly dynamics simulationRathawat Daengngern; Nawee Kungwan; Peter Wolschann; Adélia J.A. Aquino; Hans Lischka; Mario Barbatti
1-Apr-2016How strong is the edge effect in the adsorption of anticancer drugs on a graphene cluster?Chompoonut Rungnim; Rungroj Chanajaree; Thanyada Rungrotmongkol; Supot Hannongbua; Nawee Kungwan; Peter Wolschann; Alfred Karpfen; Vudhichai Parasuk
1-Jan-2018The inclusion complexation of daidzein with β-cyclodextrin and 2,6-dimethyl-β-cyclodextrin: a theoretical and experimental studyThanyada Rungrotmongkol; Tipsuda Chakcharoensap; Piamsook Pongsawasdi; Nawee Kungwan; Peter Wolschann
1-Jan-2016Inclusion complexation of pinostrobin with various cyclodextrin derivativesJintawee Kicuntod; Wasinee Khuntawee; Peter Wolschann; Piamsook Pongsawasdi; Warinthorn Chavasiri; Nawee Kungwan; Thanyada Rungrotmongkol
1-Dec-2019Interactions of HLA-DR and Topoisomerase I Epitope Modulated Genetic Risk for Systemic SclerosisSirilak Kongkaew; Thanyada Rungrotmongkol; Chutintorn Punwong; Hiroshi Noguchi; Fujio Takeuchi; Nawee Kungwan; Peter Wolschann; Supot Hannongbua
1-Jul-2009Litchi chinensis-derived terpenoid as anti-HIV-1 protease agent: Structural design from molecular dynamics simulationsPiyarat Nimmanpipug; Vannajan S. Lee; Peter Wolschann; Supot Hannongbua
1-Jan-2017Metadynamics supports molecular dynamics simulation-based binding affinities of eucalyptol and beta-cyclodextrin inclusion complexesBodee Nutho; Nadtanet Nunthaboot; Peter Wolschann; Nawee Kungwan; Thanyada Rungrotmongkol
1-Jan-2018Molecular insights into inclusion complexes of mansonone E and H enantiomers with various β-cyclodextrinsPanupong Mahalapbutr; Bodee Nutho; Peter Wolschann; Warinthorn Chavasiri; Nawee Kungwan; Thanyada Rungrotmongkol
1-Dec-2017Molecular recognition of naphthoquinone-containing compounds against human DNA topoisomerase IIα ATPase domain: A molecular modeling studyPanupong Mahalapbutr; Phakawat Chusuth; Nawee Kungwan; Warinthorn Chavasiri; Peter Wolschann; Thanyada Rungrotmongkol
29-Dec-2015Physical properties and biological activities of hesperetin and naringenin in complex with methylated p-cyclodextrinWaratchada Sangpheak; Jintawee Kicuntod; Roswitha Schuster; Thanyada Rungrotmongkol; Peter Wolschann; Nawee Kungwan; Helmut Viernstein; Monika Mueller; Piamsook Pongsawasdi
1-Jan-2017Structural dynamics and binding free energy of neral-cyclodextrins inclusion complexes: Molecular dynamics simulationPeerapong Wongpituk; Bodee Nutho; Wanwisa Panman; Nawee Kungwan; Peter Wolschann; Thanyada Rungrotmongkol; Nadtanet Nunthaboot
1-Sep-2018Theoretical analysis of orientations and tautomerization of genistein in β-cyclodextrinChonnikan Hanpaibool; Tipsuda Chakcharoensap; Arifin; Yuh Hijikata; Stephan Irle; Peter Wolschann; Nawee Kungwan; Piamsook Pongsawasdi; Puey Ounjai; Thanyada Rungrotmongkol