Zobrazeno 1 - 10
of 37
pro vyhledávání: '"Alain Cartier"'
Publikováno v:
Helvetica Chimica Acta. 88:1110-1125
The solution structure of the phosphorylated hexa(tert-butyl)calix[6]arene 1a was elucidated through a series of high-resolution, one- and two-dimensional 1H- and 13C-NMR experiments, in combination with 31P-NMR measurements. The NMR results were cro
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bec66c8a6e8351571ff6de50380a2ffa
https://doi.org/10.1002/hlca.200590082
https://doi.org/10.1002/hlca.200590082
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 710:169-174
In view of better understanding interactions of aminoacids and peptides with metallic cations, in the isolated state and in water, the model system glycylglycine–M+ (M=Li, Na) has been studied theoretically. The computations have been performed wit
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b9c4ac367e05d8cacaef2e9b51f1e841
https://doi.org/10.1016/j.theochem.2004.09.009
https://doi.org/10.1016/j.theochem.2004.09.009
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 681:99-104
The energy minima of systems made of a glycine molecule, a lithium cation and a various number of water molecules have been determined with the help of quantum chemical computations at the B3LYP Density Functional Theory level of computation and the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7628b0a49a7e11c45273800684000471
https://doi.org/10.1016/j.theochem.2004.04.053
https://doi.org/10.1016/j.theochem.2004.04.053
Publikováno v:
Chemical Physics Letters. 367:463-467
Supramolecular self-assembling processes of nitrogen bidendated heterocycles are fundamental for the understanding of rules which predestine to their spontaneous formation. In our approach ab initio DFT method has been used to resolve six Cu(I) compl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::36a16a39fb368695eced3778ef2476fd
https://doi.org/10.1016/s0009-2614(02)01687-1
https://doi.org/10.1016/s0009-2614(02)01687-1
Autor:
Alain Cartier, S. Tairi-Kellou, Bernard Maigret, Christiane Garbay, Bruno Bellier, Marie-Emmanuelle Million
Publikováno v:
Journal of Molecular Structure: THEOCHEM. :55-66
In this paper, we investigate the conformational behaviour of new pseudopeptide CCK2 agonists based on the common template R-Trp-NMeNle-Asp-PheNH2 where only the N-terminal substituent R varies. These compounds could be separated into two families ac
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f0f96441a7f338683c4ce58d899f2daf
https://doi.org/10.1016/s0166-1280(02)00065-9
https://doi.org/10.1016/s0166-1280(02)00065-9
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 571:207-223
This work attempts to relate electronic descriptors to the activity of (1,4)-benzodiazepine derivatives which were found to act as antagonists of cholecystokinin (CCK), a neuropeptide hormone. Theoretical chemical techniques allow us to calculate a l
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6c8e51b0c9344fe39571b661ed841e78
https://doi.org/10.1016/s0166-1280(01)00557-7
https://doi.org/10.1016/s0166-1280(01)00557-7
Publikováno v:
The Journal of Physical Chemistry A. 104:10923-10931
We report a theoretical study on the calibration of the semiempirical quantum mechanical/molecular mechanical (QM/MM) Hamiltonian for the interaction of a series of functional groups with a TIP3P water molecule. Both AM1 and PM3 methods are employed
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a80f164cf8064c823765a655405f37b9
https://doi.org/10.1021/jp001974g
https://doi.org/10.1021/jp001974g
Publikováno v:
Chemical Physics Letters. 296:239-244
A combined AM1/MM3 method for computations in organic chemistry has been implemented and applied to the study of Diels–Alder reactions using the localised self-consistent field approach. In the case of acrylic esters, we show that the O–R bond is
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d1dc41a994e2e5ed4dd9a945fb47708b
https://doi.org/10.1016/s0009-2614(98)01033-1
https://doi.org/10.1016/s0009-2614(98)01033-1
Publikováno v:
The Journal of Organic Chemistry. 63:4664-4670
The asymmetric Diels−Alder reactions of cyclopentadiene with the complex dienophiles AlCl3−menthyl acrylate and menthoxyaluminum dichloride−acrolein have been studied by means of combined Quantum Mechanics/Molecular Mechanics calculations. The
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fdc195b49d288607ca4dec58724ae58f
https://doi.org/10.1021/jo980117u
https://doi.org/10.1021/jo980117u
Publikováno v:
Journal of Molecular Structure: THEOCHEM. :71-80
In this paper, we investigate the possibility of scaling, on a reference molecule, the force field computed by means of a semiempirical quantum chemical method, here PM3, and transferring the scaling factors to other parent molecules. The scaling, pe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::28a231b2db5faf59cc4eccc37c146fe5
https://doi.org/10.1016/s0166-1280(96)04881-6
https://doi.org/10.1016/s0166-1280(96)04881-6