1. CMU Intellectual Repository

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Results 11-17 of 17 (Search time: 0.002 seconds).
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Issue DateTitleAuthor(s)
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
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-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-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
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
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
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

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