Zobrazeno 1 - 10
of 21
pro vyhledávání: '"Cenk Selçuki"'
Autor:
CENK SELÇUKI, Esra Şahin Akdeniz
Publikováno v:
Journal of Molecular Modeling. 28
Doxorubicin, an anthracycline antibiotic with anti-tumor activity, is produced by the bacterium Streptomyces peucetius. The interactions between doxorubicin and genetic material and the details of the intercalation with DNA have been controversial is
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7831e931102ca675529bb73cb93bf034
https://doi.org/10.1007/s00894-022-05031-z
https://doi.org/10.1007/s00894-022-05031-z
Publikováno v:
Computational and Theoretical Chemistry. 1073:9-19
This study presents a computational investigation of formation photoinduced charge transfer complexes between 1-hydroxypyrene (PyOH) and aromatic amino acids (Phenylalanine: Phe, Tyrosine: Tyr, Tryptophan: Trp) in gas phase and in water. Geometry opt
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6ff45f77395dcc15d3deb1d3647d596f
https://doi.org/10.1016/j.comptc.2015.09.009
https://doi.org/10.1016/j.comptc.2015.09.009
Publikováno v:
Journal of Radioanalytical and Nuclear Chemistry. 299:807-813
This research aims to investigate the interaction between phytohemagglutinin-L (PHA-L) and sialic acid, which is abundant on the breast cancer cell (MCF-7) surface and displays monosaccharide characteristics, by experimental and computational methods
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b37e8ff3a8d0301dfa2072e0760ad160
https://doi.org/10.1007/s10967-013-2783-5
https://doi.org/10.1007/s10967-013-2783-5
Publikováno v:
Journal of molecular modeling. 23(1)
Selcuki, Nursel Acar/0000-0001-9292-0637 WOS: 000394169500017 PubMed: 28035644 Schiff bases have many chemical and biological applications in medicine and pharmaceuticals due to the presence of an imine group (-C=N-). These bases are used in many dif
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::76f4d6940dc9d9115b9b4d3c678fe2dd
https://pubmed.ncbi.nlm.nih.gov/28035644
https://pubmed.ncbi.nlm.nih.gov/28035644
Publikováno v:
Scopus-Elsevier
An extension of the AM1 semiempirical molecular orbital technique, AM1*, is introduced. AM1* uses AM1 parameters and theory unchanged for the elements H, C, N, O and F. The elements P, S and Cl have been reparameterized using an additional set of d o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4c1f680a39921cb6157bf7e9667d28c3
https://doi.org/10.1007/s00894-003-0156-7
https://doi.org/10.1007/s00894-003-0156-7
Publikováno v:
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 110:254-266
We discuss problems and features of current semiempirical molecular orbital techniques and test some of the approximations and assumptions used. Prerequisites for a ‘‘next generation’’ technique include orthogonalization corrections, effectiv
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0fb716daf7dd86c632a5240b3df9bfb7
https://doi.org/10.1007/s00214-003-0454-2
https://doi.org/10.1007/s00214-003-0454-2
Publikováno v:
Physical Chemistry Chemical Physics. 4:1797-1806
MP2/6-31G**//MP2/6-31G**, PMP2/6-31G**//MP2/6-31G**, MP4/6-311G(3df,2p)//MP2/6-31G**, PMP4/6-311G(3df,2p)//MP2/6-31G** and CCSD(T)/6-311++G**//MP2/6-31G** calculations have been used to investigate the H-abstraction reaction from CH3OCH3 (DME) wherea
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a3f9c4b74031a5f9ef2aa348c363d239
https://doi.org/10.1039/b109970c
https://doi.org/10.1039/b109970c
Autor:
Cenk Selçuki, Viktorya Aviyente
Publikováno v:
Journal of Molecular Modeling. 7:398-407
The formation of ethoxy, propoxy and butoxy radicals in the reactions of ethene, propene, cis- and trans-2-butene with the OH radical has been modeled in the gaseous phase at the MP2/6-31+G(d) level. All the possible reaction pathways have been inves
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::951d795fc834d6c5a367959560d4ffd4
https://doi.org/10.1007/s00894-001-0057-6
https://doi.org/10.1007/s00894-001-0057-6
Autor:
Viktorya Aviyente, Cenk Selçuki
Publikováno v:
Journal of Molecular Modeling. 7:70-79
The effects of substituents (H, CH3, CN, OCH3, di-CH3, and di-CN) on the conversion of carbonyl oxides to dioxiranes have been examined in the gas phase and in solution, with B3LYP/6–31G(d,p). The solvent has been modeled with the SCIPCM method. Op
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0a13a18ecb758a8c747aeb4b6d2503c7
https://doi.org/10.1007/s008940100006
https://doi.org/10.1007/s008940100006