Zobrazeno 1 - 7
of 7
pro vyhledávání: '"Kari L. Copeland"'
Autor:
Kari L. Copeland, William P. Earwood, Steven R. Davis, Spencer M. Yeager, Jeffrey D. Veals, Kimberley N. Poland
Publikováno v:
The Journal of Physical Chemistry A. 121:8899-8911
The isomerizations of 3-aza-3-ium-dihydrobenzvalene, 3,4-diaza-3-ium-dihydrobenzvalene, and 3,4-diaza-diium-dihydrobenzvalene to their respective cyclic-diene products have been studied using electronic structure methods with a multiconfigurational w
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5e073b426d3b82ae100a3cbe21d0a15f
https://doi.org/10.1021/acs.jpca.7b08227
https://doi.org/10.1021/acs.jpca.7b08227
Publikováno v:
The Journal of Physical Chemistry B. 117:14001-14008
The π-stacking interactions between tyrosine amino acid side chains and adenine-bearing ligands are examined. Crystalline protein structures from the protein data bank (PDB) exhibiting face-to-face tyrosine/adenine arrangements were used to construc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::77f5f99280df1f24c2851aa2bb448ddd
https://doi.org/10.1021/jp408027j
https://doi.org/10.1021/jp408027j
Autor:
Kari L. Copeland, Gregory S. Tschumper
Publikováno v:
Journal of Chemical Theory and Computation. 8:4279-4284
The homo- and heterogeneous dimers of diacetylene (H-C≡C-C≡C-H) and cyanogen (N≡C-C≡N) were studied using ab initio electronic structure computations to probe the effects of heterogeneity on noncovalent interactions between systems with deloc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6e071199a9fbd08c47a4aaf321d62a47
https://doi.org/10.1021/ct300644a
https://doi.org/10.1021/ct300644a
Autor:
Gregory S. Tschumper, Kari L. Copeland
Publikováno v:
Journal of Chemical Theory and Computation. 8:1646-1656
In this work, ab initio electronic structure computations have been used to systematically examine the structures and energetics of nine small hydrocarbon molecules interacting with water. Full geometry optimizations and harmonic vibrational frequenc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1be4d5769c7d9db22b7ba4855a0392b6
https://doi.org/10.1021/ct300132e
https://doi.org/10.1021/ct300132e
Publikováno v:
Molecular Physics. 107:923-928
The diacetylene dimer, (H–C≡C–C≡C–H)2, serves as a useful prototype for delocalised π-type interactions. It mimics many of the important characteristics of aromatic π-stacking prototypes such as (C6H6)2 but is small enough that full geome
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1ee7b1cdb52f554be343ec304c425326
https://doi.org/10.1080/00268970802695404
https://doi.org/10.1080/00268970802695404
Publikováno v:
The journal of physical chemistry. B. 112(45)
To examine the effects of pi-stacking interactions between aromatic amino acid side chains and adenine bearing ligands in crystalline protein structures, 26 toluene/(N9-methyl)adenine model configurations have been constructed from protein/ligand cry
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::389c304c0ecd645882f9ab68660fea8f
https://pubmed.ncbi.nlm.nih.gov/18922031
https://pubmed.ncbi.nlm.nih.gov/18922031
Publikováno v:
Journal of Physical Chemistry B; Oct2008, Vol. 112 Issue 45, p14291-14295, 5p