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Items: 1 to 20 of 59

1.

Cavity Closure of 2-Hydroxypropyl-β-Cyclodextrin: Replica Exchange Molecular Dynamics Simulations.

Kerdpol K, Kicuntod J, Wolschann P, Mori S, Rungnim C, Kunaseth M, Okumura H, Kungwan N, Rungrotmongkol T.

Polymers (Basel). 2019 Jan 16;11(1). pii: E145. doi: 10.3390/polym11010145.

2.

Biological Evaluation and Molecular Dynamics Simulation of Chalcone Derivatives as Epidermal Growth Factor-Tyrosine Kinase Inhibitors.

Sangpheak K, Tabtimmai L, Seetaha S, Rungnim C, Chavasiri W, Wolschann P, Choowongkomon K, Rungrotmongkol T.

Molecules. 2019 Mar 20;24(6). pii: E1092. doi: 10.3390/molecules24061092.

3.

Interactions of HLA-DR and Topoisomerase I Epitope Modulated Genetic Risk for Systemic Sclerosis.

Kongkaew S, Rungrotmongkol T, Punwong C, Noguchi H, Takeuchi F, Kungwan N, Wolschann P, Hannongbua S.

Sci Rep. 2019 Jan 24;9(1):745. doi: 10.1038/s41598-018-37038-z.

4.

Computational screening of chalcones acting against topoisomerase IIα and their cytotoxicity towards cancer cell lines.

Sangpheak K, Mueller M, Darai N, Wolschann P, Suwattanasophon C, Ruga R, Chavasiri W, Seetaha S, Choowongkomon K, Kungwan N, Rungnim C, Rungrotmongkol T.

J Enzyme Inhib Med Chem. 2019 Dec;34(1):134-143. doi: 10.1080/14756366.2018.1507029.

5.

Theoretical and Experimental Studies on Inclusion Complexes of Pinostrobin and β-Cyclodextrins.

Kicuntod J, Sangpheak K, Mueller M, Wolschann P, Viernstein H, Yanaka S, Kato K, Chavasiri W, Pongsawasdi P, Kungwan N, Rungrotmongkol T.

Sci Pharm. 2018 Jan 30;86(1). pii: E5. doi: 10.3390/scipharm86010005.

6.

Molecular dynamics simulations of asymmetric heterodimers of HER1/HER2 complexes.

Suwattanasophon C, Songtawee N, Wolschann P, Choowongkomon K.

J Mol Model. 2017 Dec 26;24(1):30. doi: 10.1007/s00894-017-3544-0.

PMID:
29280017
7.

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

Mahalapbutr P, Nutho B, Wolschann P, Chavasiri W, Kungwan N, Rungrotmongkol T.

J Mol Graph Model. 2018 Jan;79:72-80. doi: 10.1016/j.jmgm.2017.11.006. Epub 2017 Nov 11.

PMID:
29154164
8.

Estimation of Retention Time in GC/MS of Volatile Metabolites in Fragrant Rice Using Principle Components of Molecular Descriptors.

Wijit N, Prasitwattanaseree S, Mahatheeranont S, Wolschann P, Jiranusornkul S, Nimmanpipug P.

Anal Sci. 2017;33(11):1211-1217. doi: 10.2116/analsci.33.1211.

9.

Comparison of Implicit and Explicit Solvation Models for Iota-Cyclodextrin Conformation Analysis from Replica Exchange Molecular Dynamics.

Khuntawee W, Kunaseth M, Rungnim C, Intagorn S, Wolschann P, Kungwan N, Rungrotmongkol T, Hannongbua S.

J Chem Inf Model. 2017 Apr 24;57(4):778-786. doi: 10.1021/acs.jcim.6b00595. Epub 2017 Mar 23.

PMID:
28271890
10.

Effect of Cyclodextrin Types and Co-Solvent on Solubility of a Poorly Water Soluble Drug.

Charumanee S, Okonogi S, Sirithunyalug J, Wolschann P, Viernstein H.

Sci Pharm. 2016 Oct 18;84(4):694-704.

11.

Structural Features for Furan-Derived Fruity and Meaty Aroma Impressions.

Wailzer B, Kocker J, Wolschann P, Buchbauer G.

Nat Prod Commun. 2016 Oct;11(10):1475-1479.

PMID:
30549602
12.

How strong is the edge effect in the adsorption of anticancer drugs on a graphene cluster?

Rungnim C, Chanajaree R, Rungrotmongkol T, Hannongbua S, Kungwan N, Wolschann P, Karpfen A, Parasuk V.

J Mol Model. 2016 Apr;22(4):85. doi: 10.1007/s00894-016-2937-9. Epub 2016 Mar 18.

PMID:
26994019
13.

Physical properties and biological activities of hesperetin and naringenin in complex with methylated β-cyclodextrin.

Sangpheak W, Kicuntod J, Schuster R, Rungrotmongkol T, Wolschann P, Kungwan N, Viernstein H, Mueller M, Pongsawasdi P.

Beilstein J Org Chem. 2015 Dec 29;11:2763-73. doi: 10.3762/bjoc.11.297. eCollection 2015.

14.

Conformation study of ɛ-cyclodextrin: Replica exchange molecular dynamics simulations.

Khuntawee W, Rungrotmongkol T, Wolschann P, Pongsawasdi P, Kungwan N, Okumura H, Hannongbua S.

Carbohydr Polym. 2016 May 5;141:99-105. doi: 10.1016/j.carbpol.2015.10.018. Epub 2015 Oct 13.

PMID:
26877001
15.

Influence of Ethanol as a Co-Solvent in Cyclodextrin Inclusion Complexation: A Molecular Dynamics Study.

Boonyarattanakalin K, Viernstein H, Wolschann P, Lawtrakul L.

Sci Pharm. 2015 Feb 9;83(2):387-99. doi: 10.3797/scipharm.1412-08. Print 2015 Apr-Jun.

16.

Inclusion complexation of pinostrobin with various cyclodextrin derivatives.

Kicuntod J, Khuntawee W, Wolschann P, Pongsawasdi P, Chavasiri W, Kungwan N, Rungrotmongkol T.

J Mol Graph Model. 2016 Jan;63:91-8. doi: 10.1016/j.jmgm.2015.11.005. Epub 2015 Nov 12.

PMID:
26709752
17.

Molecular Dynamics Simulations of the Interaction of Beta Cyclodextrin with a Lipid Bilayer.

Khuntawee W, Wolschann P, Rungrotmongkol T, Wong-Ekkabut J, Hannongbua S.

J Chem Inf Model. 2015 Sep 28;55(9):1894-902. doi: 10.1021/acs.jcim.5b00152. Epub 2015 Sep 1.

PMID:
26301405
18.

Molecular dynamics simulations on the interaction of the transmembrane NavAb channel with cholesterol and lipids in the membrane.

Suwattanasophon C, Wolschann P, Faller R.

J Biomol Struct Dyn. 2016;34(2):318-26. doi: 10.1080/07391102.2015.1030691. Epub 2015 Apr 18.

PMID:
25793565
19.

Binding mode and free energy prediction of fisetin/β-cyclodextrin inclusion complexes.

Nutho B, Khuntawee W, Rungnim C, Pongsawasdi P, Wolschann P, Karpfen A, Kungwan N, Rungrotmongkol T.

Beilstein J Org Chem. 2014 Nov 27;10:2789-99. doi: 10.3762/bjoc.10.296. eCollection 2014.

20.

Key Structures and Interactions for Binding of Mycobacterium tuberculosis Protein Kinase B Inhibitors from Molecular Dynamics Simulation.

Punkvang A, Kamsri P, Saparpakorn P, Hannongbua S, Wolschann P, Irle S, Pungpo P.

Chem Biol Drug Des. 2015 Jul;86(1):91-101. doi: 10.1111/cbdd.12465. Epub 2014 Nov 24.

PMID:
25354564

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