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Items: 1 to 20 of 46

1.

Atomistic mechanisms underlying the activation of the G protein-coupled sweet receptor heterodimer by sugar alcohol recognition.

Mahalapbutr P, Darai N, Panman W, Opasmahakul A, Kungwan N, Hannongbua S, Rungrotmongkol T.

Sci Rep. 2019 Jul 15;9(1):10205. doi: 10.1038/s41598-019-46668-w.

2.

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.

3.

Low susceptibility of asunaprevir towards R155K and D168A point mutations in HCV NS3/4A protease: A molecular dynamics simulation.

Kammarabutr J, Mahalapbutr P, Nutho B, Kungwan N, Rungrotmongkol T.

J Mol Graph Model. 2019 Jun;89:122-130. doi: 10.1016/j.jmgm.2019.03.006. Epub 2019 Mar 11.

PMID:
30884449
4.

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.

5.

Synthesis and characterization of novel chiral derivatizing agents containing β-keto-anthracene adducts (KAAs) by 1H-NMR: aromatic influence and chiral alcohol absolute configuration determination.

Intakaew N, Rithchumpon P, Prommin C, Yimklan S, Kungwan N, Thavornyutikarn P, Meepowpan P.

Org Biomol Chem. 2019 Jan 16;17(3):541-554. doi: 10.1039/c8ob02662a.

PMID:
30574639
6.

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.

7.

Theoretical Prediction and Analysis of the UV/Visible Absorption and Emission Spectra of Chiral Carbon Nanorings.

Daengngern R, Camacho C, Kungwan N, Irle S.

J Phys Chem A. 2018 Sep 20;122(37):7284-7292. doi: 10.1021/acs.jpca.8b07270. Epub 2018 Sep 10.

PMID:
30160478
8.

Glycan binding and specificity of viral influenza neuraminidases by classical molecular dynamics and replica exchange molecular dynamics simulations.

Phanich J, Threeracheep S, Kungwan N, Rungrotmongkol T, Hannongbua S.

J Biomol Struct Dyn. 2019 Aug;37(13):3354-3365. doi: 10.1080/07391102.2018.1514326. Epub 2018 Nov 25.

PMID:
30126341
9.

Influence of hydrogen spillover on Pt-decorated carbon nanocones for enhancing hydrogen storage capacity: A DFT mechanistic study.

Yodsin N, Rungnim C, Promarak V, Namuangruk S, Kungwan N, Rattanawan R, Jungsuttiwong S.

Phys Chem Chem Phys. 2018 Aug 15;20(32):21194-21203. doi: 10.1039/c8cp02976h.

PMID:
30083668
10.

Physical Insight on Mechanism of Photoinduced Charge Transfer in Multipolar Photoactive Molecules.

Li Y, Sun C, Song P, Ma F, Kungwan N, Sun M.

Sci Rep. 2018 Jul 4;8(1):10089. doi: 10.1038/s41598-018-28429-3.

11.

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.

12.

Computational screening of fatty acid synthase inhibitors against thioesterase domain.

Panman W, Nutho B, Chamni S, Dokmaisrijan S, Kungwan N, Rungrotmongkol T.

J Biomol Struct Dyn. 2018 Nov;36(15):4114-4125. doi: 10.1080/07391102.2017.1408496. Epub 2017 Dec 7.

PMID:
29161996
13.

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
14.

Solvent Dependence of Double Proton Transfer in the Formic Acid-Formamidine Complex: Path Integral Molecular Dynamics Investigation.

Kungwan N, Ngaojampa C, Ogata Y, Kawatsu T, Oba Y, Kawashima Y, Tachikawa M.

J Phys Chem A. 2017 Oct 5;121(39):7324-7334. doi: 10.1021/acs.jpca.7b07010. Epub 2017 Sep 22.

PMID:
28876929
15.

Theoretical Insights on Solvent Control of Intramolecular and Intermolecular Proton Transfer of 2-(2'-Hydroxyphenyl)benzimidazole.

Prommin C, Kanlayakan N, Chansen W, Salaeh R, Kerdpol K, Daengngern R, Kungwan N.

J Phys Chem A. 2017 Aug 10;121(31):5773-5784. doi: 10.1021/acs.jpca.7b03454. Epub 2017 Jul 26.

PMID:
28686446
16.

N-Type Superconductivity in an Organic Mott Insulator Induced by Light-Driven Electron-Doping.

Suda M, Takashina N, Namuangruk S, Kungwan N, Sakurai H, Yamamoto HM.

Adv Mater. 2017 Sep;29(33). doi: 10.1002/adma.201606833. Epub 2017 Jun 29.

PMID:
28661017
17.

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
18.

Theoretical rationalization for reduced charge recombination in bulky carbazole-based sensitizers in solar cells.

Surakhot Y, Laszlo V, Chitpakdee C, Promarak V, Sudyoadsuk T, Kungwan N, Kowalczyk T, Irle S, Jungsuttiwong S.

J Comput Chem. 2017 May 5;38(12):901-909. doi: 10.1002/jcc.24751. Epub 2017 Feb 13.

PMID:
28192642
19.

TD-DFT Study of Absorption and Emission Spectra of 2-(2'-Aminophenyl)benzothiazole Derivatives in Water.

Manojai N, Daengngern R, Kerdpol K, Kungwan N, Ngaojampa C.

J Fluoresc. 2017 Mar;27(2):745-754. doi: 10.1007/s10895-016-2007-9. Epub 2017 Jan 9.

PMID:
28070795
20.

Modulation of π-spacer of carbazole-carbazole based organic dyes toward high efficient dye-sensitized solar cells.

Chitpakdee C, Jungsuttiwong S, Sudyoadsuk T, Promarak V, Kungwan N, Namuangruk S.

Spectrochim Acta A Mol Biomol Spectrosc. 2017 Mar 5;174:7-16. doi: 10.1016/j.saa.2016.11.010. Epub 2016 Nov 12.

PMID:
27870983

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