Zobrazeno 1 - 10
of 19
pro vyhledávání: '"and Ken C. Hunter"'
Publikováno v:
The Journal of Physical Chemistry B. 111:3800-3812
Density functional theory was used to study the thermodynamics and kinetics for the glycosidic bond cleavage in deoxyuridine. Two reaction pathways were characterized for the unimolecular decomposition in vacuo. However, these processes are associate
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cb390cd30486bd9e4ff4272ab67cea0e
https://doi.org/10.1021/jp063841m
https://doi.org/10.1021/jp063841m
Autor:
Stacey D. Wetmore, Ken C. Hunter
Publikováno v:
Chemical Physics Letters. 422:500-506
Hydrogen-bonded complexes between water and cytosine are investigated. Particular emphasis is placed on a (O2–N3) complex involving two cytosine acceptors since previous work described difficulties characterizing this potential minimum. B3LYP calcu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6d27872efcb603ac475ee034f6d011ee
https://doi.org/10.1016/j.cplett.2006.02.092
https://doi.org/10.1016/j.cplett.2006.02.092
Publikováno v:
The Journal of Physical Chemistry A. 108:7709-7718
The present study uses density functional theory to investigate the effects of hydrogen bonding on the acidity of C5- and C6-substituted uracil derivatives. The proton affinities and acidities of uracil donor and acceptorsites generally decrease and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::02ba03887aeddf747f14d18d7ae2178e
https://doi.org/10.1021/jp048318r
https://doi.org/10.1021/jp048318r
Publikováno v:
The Journal of Chemical Physics. 119:7148-7155
The geometry and relative energies of torsional conformers of centrally protonated C4H11+ were studied with ab initio methods, to (a) obtain the most accurate geometry of the three-center–two-electron CHC bond to date, (b) evaluate the performance
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b43980dc4751b8d38a09438aab309c9b
https://doi.org/10.1063/1.1607959
https://doi.org/10.1063/1.1607959
Publikováno v:
The Journal of Physical Chemistry A. 107:159-168
A hypothetical five-step catalytic cycle for Bronsted-mediated fission of an all-trans n-alkane was examined using density functional theory. Optimized geometries and transition states were determi...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f70b8c0d97ec0bab7e218505e2fea2f8
https://doi.org/10.1021/jp021881u
https://doi.org/10.1021/jp021881u
Autor:
Ken C. Hunter, Allan L. L. East
Publikováno v:
The Journal of Physical Chemistry A. 106:1346-1356
The slight variations among the proton affinities and bond strengths of the C−C bonds in straight-chain n-alkanes have been determined to 1 kcal mol-1 accuracy for the first time, using computational quantum chemistry. Four computational methods (B
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e94ff2e6376185b763209a6b3c47206e
https://doi.org/10.1021/jp0129030
https://doi.org/10.1021/jp0129030
Autor:
Stacey D. Wetmore, Ken C. Hunter
Publikováno v:
The journal of physical chemistry. A. 111(10)
The present study uses density functional theory to carefully consider the effects of the environment on the enhancement in (natural and damaged) DNA nucleobase acidities because of multiple hydrogen-bonding interactions. Although interactions with o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::39fd317815592eada7d7191d8845f7d0
https://pubmed.ncbi.nlm.nih.gov/17302396
https://pubmed.ncbi.nlm.nih.gov/17302396
Publikováno v:
The journal of physical chemistry. B. 111(7)
The effects of hydrogen-bonding interactions with amino acids on the (N1) acidity of uracil are evaluated using (B3LYP) density functional theory. Many different binding arrangements of each amino acid to three uracil binding sites are considered. Th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::999d3eea9b80753894e8a8fe57f9c65f
https://pubmed.ncbi.nlm.nih.gov/17256895
https://pubmed.ncbi.nlm.nih.gov/17256895
Publikováno v:
The journal of physical chemistry. A. 109(42)
Density functional theory is used to study the hydrogen bonding pattern in cytosine, which does not contain alternating proton donor and acceptor sites and therefore is unique compared with the other pyrimidines. Complexes between various small molec
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f8beff34711386f2147376c868ea2784
https://pubmed.ncbi.nlm.nih.gov/16866407
https://pubmed.ncbi.nlm.nih.gov/16866407
Publikováno v:
The journal of physical chemistry. A. 109(28)
Complexes between ammonia, water, or hydrogen fluoride and adenine, guanine, or their 8-oxo derivatives are investigated using density-functional theory. The binding strengths of the neutral and (N9) anionic complexes are considered for a variety of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f6e073404d1e9a0ff8e0314d7404bada
https://pubmed.ncbi.nlm.nih.gov/16833978
https://pubmed.ncbi.nlm.nih.gov/16833978