Wolschann P - Search Results

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. Kerdpol K, et al. Among authors: wolschann p. Polymers (Basel). 2019 Jan 16;11(1):145. doi: 10.3390/polym11010145. Polymers (Basel). 2019. PMID: 30960130 Free PMC article.

2

Excited-state intermolecular proton transfer reactions of 7-azaindole(MeOH)(n) (n = 1-3) clusters in the gas phase: on-the-fly dynamics simulation.

Daengngern R, Kungwan N, Wolschann P, Aquino AJ, Lischka H, Barbatti M. Daengngern R, et al. Among authors: wolschann p. J Phys Chem A. 2011 Dec 15;115(49):14129-36. doi: 10.1021/jp2059936. Epub 2011 Nov 11. J Phys Chem A. 2011. PMID: 22026497

3

The effect of hydrogen bonding on the excited-state proton transfer in 2-(2'-hydroxyphenyl)benzothiazole: a TDDFT molecular dynamics study.

Kungwan N, Plasser F, Aquino AJ, Barbatti M, Wolschann P, Lischka H. Kungwan N, et al. Among authors: wolschann p. Phys Chem Chem Phys. 2012 Jul 7;14(25):9016-25. doi: 10.1039/c2cp23905a. Epub 2012 Apr 12. Phys Chem Chem Phys. 2012. PMID: 22495201

4

Enhanced stability of a naringenin/2,6-dimethyl β-cyclodextrin inclusion complex: molecular dynamics and free energy calculations based on MM- and QM-PBSA/GBSA.

Sangpheak W, Khuntawee W, Wolschann P, Pongsawasdi P, Rungrotmongkol T. Sangpheak W, et al. Among authors: wolschann p. J Mol Graph Model. 2014 May;50:10-5. doi: 10.1016/j.jmgm.2014.03.001. Epub 2014 Mar 12. J Mol Graph Model. 2014. PMID: 24681901

5

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. Nutho B, et al. Among authors: wolschann p. Beilstein J Org Chem. 2014 Nov 27;10:2789-99. doi: 10.3762/bjoc.10.296. eCollection 2014. Beilstein J Org Chem. 2014. PMID: 25550745 Free PMC article.

6

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

Khuntawee W, Wolschann P, Rungrotmongkol T, Wong-Ekkabut J, Hannongbua S. Khuntawee W, et al. Among authors: wolschann p. J Chem Inf Model. 2015 Sep 28;55(9):1894-902. doi: 10.1021/acs.jcim.5b00152. Epub 2015 Sep 1. J Chem Inf Model. 2015. PMID: 26301405

7

Inclusion complexation of pinostrobin with various cyclodextrin derivatives.

Kicuntod J, Khuntawee W, Wolschann P, Pongsawasdi P, Chavasiri W, Kungwan N, Rungrotmongkol T. Kicuntod J, et al. Among authors: wolschann p. J Mol Graph Model. 2016 Jan;63:91-8. doi: 10.1016/j.jmgm.2015.11.005. Epub 2015 Nov 12. J Mol Graph Model. 2016. PMID: 26709752

8

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

Khuntawee W, Rungrotmongkol T, Wolschann P, Pongsawasdi P, Kungwan N, Okumura H, Hannongbua S. Khuntawee W, et al. Among authors: wolschann p. Carbohydr Polym. 2016 May 5;141:99-105. doi: 10.1016/j.carbpol.2015.10.018. Epub 2015 Oct 13. Carbohydr Polym. 2016. PMID: 26877001

9

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. Sangpheak W, et al. Among authors: wolschann p. Beilstein J Org Chem. 2015 Dec 29;11:2763-73. doi: 10.3762/bjoc.11.297. eCollection 2015. Beilstein J Org Chem. 2015. PMID: 26877798 Free PMC article.

10

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. Rungnim C, et al. Among authors: wolschann p. J Mol Model. 2016 Apr;22(4):85. doi: 10.1007/s00894-016-2937-9. Epub 2016 Mar 18. J Mol Model. 2016. PMID: 26994019

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