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Issue DateTitleAuthor(s)
15-Jan-2019Binding pattern and susceptibility of epigallocatechin gallate against envelope protein homodimer of Zika virus: A molecular dynamics studyKowit Hengphasatporn; Nawee Kungwan; Thanyada Rungrotmongkol
15-Apr-2019A MnN4 moiety embedded graphene as a magnetic gas sensor for CO detection: A first principle studySarawoot Impeng; Anchalee Junkaew; Phornphimon Maitarad; Nawee Kungwan; Dengsong Zhang; Liyi Shi; Supawadee Namuangruk
1-May-2019Conjugated biopolymer-assisted the binding of polypropylene toward single-walled carbon nanotube: A molecular dynamics simulationWanwisa Panman; Panupong Mahalapbutr; Oraphan Saengsawang; Chompoonut Rungnim; Nawee Kungwan; Thanyada Rungrotmongkol; Supot Hannongbua
1-Jun-2019Low susceptibility of asunaprevir towards R155K and D168A point mutations in HCV NS3/4A protease: A molecular dynamics simulationJirayu Kammarabutr; Panupong Mahalapbutr; Bodee Nutho; Nawee Kungwan; Thanyada Rungrotmongkol
1-Jan-2019Effects of π-expansion, an additional hydroxyl group, and substitution on the excited state single and double proton transfer of 2-hydroxybenzaldehyde and its relative compounds: TD-DFT static and dynamic studyChanatkran Prommin; Khanittha Kerdpol; Tinnakorn Saelee; Nawee Kungwan
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
15-Jul-2019Excited-state intramolecular proton transfer reactions of 2,5-bis(2′-benzoxazolyl)hydroquinone and its water cluster exhibiting single and double proton transfer: A TD-DFT dynamics simulationRathawat Daengngern; Rusrina Salaeh; Tinnakorn Saelee; Khanittha Kerdpol; Nawee Kungwan

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