Zobrazeno 1 - 10
of 23
pro vyhledávání: '"Lesley R. Rutledge"'
Publikováno v:
The Journal of Physical Chemistry A. 118:7939-7951
In an effort to seek high-performance small molecule electron acceptor materials for use in heterojunction solar cells, computational chemistry was used to examine a variety of terminal acceptor-conjugated bridge-core acceptor-conjugated bridge-termi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bfce97b303a5d28926c0a80bb5e144e6
https://doi.org/10.1021/jp505867y
https://doi.org/10.1021/jp505867y
Publikováno v:
J. Mater. Chem. A. 2:4198-4207
Four electron deficient small molecules based on the diketopyrrolopyrrole (DPP) chromophore were synthesized using microwave-assisted direct arylation reactivity. These molecules are based upon an acceptor–donor–acceptor–donor–acceptor (A1–
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d8551b143148692537b02b91a0f41b8c
https://doi.org/10.1039/c3ta14414c
https://doi.org/10.1039/c3ta14414c
Autor:
Gregory C. Welch, Arthur D. Hendsbee, Ian G. Hill, Lesley R. Rutledge, Ala'a F. Eftaiha, Casper M. Macaulay, Jon-Paul Sun
Publikováno v:
J. Mater. Chem. C. 2:2612-2621
A series of low-cost phthalimide end-capped oligothiophene small molecules with variations to the terminal alkyl chain and number of thiophene units in the conjugated core have been synthesized and investigated. All molecules exhibit H-aggregation in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::53d8bd9ddce22041d39996ffd873df95
https://doi.org/10.1039/c3tc32497d
https://doi.org/10.1039/c3tc32497d
Autor:
Stacey D. Wetmore, Lesley R. Rutledge
Publikováno v:
Journal of the American Chemical Society. 133:16258-16269
Human alkyladenine DNA glycosylase (AAG) initiates the repair of a wide variety of (neutral or cationic) alkylated and deaminated purines by flipping damaged nucleotides out of the DNA helix and catalyzing the hydrolytic N-glycosidic bond cleavage. U
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fbc40171ac3ce99640485327735a558c
https://doi.org/10.1021/ja207181c
https://doi.org/10.1021/ja207181c
Autor:
Stacey D. Wetmore, Lesley R. Rutledge
Publikováno v:
Canadian Journal of Chemistry. 88:815-830
The present work uses 129 nucleobase – amino acid CCSD(T)/CBS stacking and T-shaped interaction energies as reference data to test the ability of various density functionals with double-zeta quality basis sets, as well as some semi-empirical and mo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1c3bf7f04220fa3ae805b03268cbb65e
https://doi.org/10.1139/v10-046
https://doi.org/10.1139/v10-046
Publikováno v:
The Journal of Physical Chemistry B. 114:3355-3367
Previous computational studies have examined pi-pi and pi(+)-pi stacking and T-shaped interactions in nucleobase-amino acid dimers, yet it is important to investigate how additional amino acids affect these interactions since simultaneous contacts of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dd1e89f2104806e798aaa24cdd40ffd9
https://doi.org/10.1021/jp911990g
https://doi.org/10.1021/jp911990g
Publikováno v:
Journal of Chemical Theory and Computation. 5:1400-1410
The stacking and T-shaped interactions between the natural DNA or RNA nucleobases (adenine, cytosine, guanine, thymine, uracil) and all aromatic amino acids (histidine, phenylalanine, tyrosine, tryptophan) were investigated using ab initio quantum me
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0c7b839001307c2256e7be98d4cd471f
https://doi.org/10.1021/ct800567q
https://doi.org/10.1021/ct800567q
Publikováno v:
The Journal of Physical Chemistry B. 112:12526-12536
The structural and binding properties of the natural and x- and y-pyrimidines were compared using computational methods. Our calculations show that although the x-pyrimidines favor different orientations about the glycosidic bond compared to the natu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a688bb415a824408a1fc782b17ef7ae2
https://doi.org/10.1021/jp805547p
https://doi.org/10.1021/jp805547p
Publikováno v:
Chemical Physics Letters. 444:167-175
MP2/6-31G∗(0.25) gas-phase potential energy surfaces of stacked dimers between the four aromatic amino acids and the natural (DNA or RNA) nucleobases were considered as a function of three variables (vertical separation, angle of rotation, and hori
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::369e2f3b654af687fbf0ffa4297df68e
https://doi.org/10.1016/j.cplett.2007.06.090
https://doi.org/10.1016/j.cplett.2007.06.090
Publikováno v:
Phys. Chem. Chem. Phys.. 9:497-509
The hydrogen-bonding and stacking interactions of hypoxanthine, a potential universal nucleobase, were calculated using a variety of methodologies (CCSD(T), MP2, B3LYP, PWB6K, AMBER). All methods predict that the hydrogen-bonding interaction in the h
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2ce7f1d773ec439990ca62bcca33441f
https://doi.org/10.1039/b606388h
https://doi.org/10.1039/b606388h