Zobrazeno 1 - 10
of 154
pro vyhledávání: '"Alfred Karpfen"'
Autor:
Bodee Nutho, Wasinee Khuntawee, Chompoonut Rungnim, Piamsook Pongsawasdi, Peter Wolschann, Alfred Karpfen, Nawee Kungwan, Thanyada Rungrotmongkol
Publikováno v:
Beilstein Journal of Organic Chemistry, Vol 10, Iss 1, Pp 2789-2799 (2014)
In the present study, our aim is to investigate the preferential binding mode and encapsulation of the flavonoid fisetin in the nano-pore of β-cyclodextrin (β-CD) at the molecular level using various theoretical approaches: molecular docking, molec
Externí odkaz:
https://doaj.org/article/471870d075734888b5e4a3690a1ea253
Autor:
Alfred Karpfen
Publikováno v:
Computational and Theoretical Chemistry. 1160:1-13
The potential energy surfaces of the complexes of propynal, (propiolaldehyde, propargyl aldehyde, HCCCOH), with a series of small molecules (HNO, HF, HCl, H2O, CH3OH, and NH3) have been investigated theoretically at the MP2 and CCSD(T) levels using s
Autor:
Alfred Karpfen
Publikováno v:
Computational and Theoretical Chemistry. 1120:34-45
The potential energy surfaces of the complexes of cyanoformaldehyde, (formyl cyanide, HCOCN), with HNO, HF, HCl, H 2 O, and CH 3 OH have been investigated theoretically at the MP2 and CCSD(T) levels using several extended basis sets. Twenty-two low-l
Autor:
Alfred Karpfen
Publikováno v:
Computational and Theoretical Chemistry. 1108:10-17
The potential energy surface of the dimer formed between formaldehyde and nitrosyl hydride has been investigated theoretically at the MP2 and CCSD(T) levels using several extended basis sets. Six low-lying minima, all with Cs symmetry, were detected.
Autor:
Alfred Karpfen
Publikováno v:
Computational and Theoretical Chemistry. 1061:60-71
The potential energy surfaces of the six dimers formed between trans- glyoxal, trans- acrolein, and formaldehyde were investigated theoretically at the MP2/aug-cc-pVTZ and CCSD(T)/aug-cc-pVTZ levels. All in all thirty-five low-lying stationary points
Autor:
Alfred Karpfen, Wasinee Khuntawee, Peter Wolschann, Chompoonut Rungnim, Piamsook Pongsawasdi, Nawee Kungwan, Bodee Nutho, Thanyada Rungrotmongkol
Publikováno v:
Beilstein Journal of Organic Chemistry, Vol 10, Iss 1, Pp 2789-2799 (2014)
Beilstein Journal of Organic Chemistry
Beilstein Journal of Organic Chemistry
In the present study, our aim is to investigate the preferential binding mode and encapsulation of the flavonoid fisetin in the nano-pore of β-cyclodextrin (β-CD) at the molecular level using various theoretical approaches: molecular docking, molec
Autor:
Somsak Pianwanit, Nattakarn Uttamapinant, Alfred Karpfen, Patcharawee Jantimapornkij, Piebprom Jundee
Publikováno v:
Computational and Theoretical Chemistry. 999:231-238
Hydrogen-bonded complexes of acetylene and benzene with a series of triatomic molecules (HOF, HCN, HNC, HNO, HNS, and HSN), with trihalomethanes HCX3, (X = F, Cl, and Br) and with acetylene are investigated at MP2/6-311++G(2d,2p) and MP2/aug-cc-pVTZ
Autor:
Nawee Kungwan, Vudhichai Parasuk, Supot Hannongbua, Chompoonut Rungnim, Rungroj Chanajaree, Thanyada Rungrotmongkol, Peter Wolschann, Alfred Karpfen
Publikováno v:
Journal of molecular modeling. 22(4)
The adsorption of nucleobase-analog anticancer drugs (fluorouracil, thioguanine, and mercaptopurine) on a graphene flake (C54H18) was investigated by shifting the site at which adsorption occurs from one end of the sheet to the other end. The counter
Publikováno v:
Monatshefte für Chemie - Chemical Monthly. 142:961-971
The interactions between ligands and the surrounding binding site depend on the different contributions of individual amino acids. The determination of these particular interaction energies is sensitive to the model used, i.e., which part of the amin
Autor:
Alfred Karpfen, Eugene S. Kryachko
Publikováno v:
Chemical Physics Letters. 489:39-43
The structures and the vibrational spectra of the hydrogen-bonded complexes: glyoxal-H2O, glyoxal-HF, acrolein-H2O, and acrolein-HF, are investigated within the MP2/aug-cc-pVTZ computational approach. It is demonstrated that the calculated blue shift