Zobrazeno 1 - 10
of 10
pro vyhledávání: '"Jérôme Gomar"'
Autor:
Bernardino Tirri, Jérôme Gomar, Ilaria Ciofini, Alistar Ottochian, Carlo Adamo, Gloria Mazzone, Umberto Raucci
Publikováno v:
Journal of Computational Chemistry
Journal of Computational Chemistry, Wiley, 2021, 42 (15), pp.1054-1063. ⟨10.1002/jcc.26505⟩
Journal of Computational Chemistry, Wiley, 2021, 42 (15), pp.1054-1063. ⟨10.1002/jcc.26505⟩
International audience; The combination of a Monte Carlo (MC) sampling of the configurational space with time dependent-density functional theory (TD-DFT) to estimate vertical excitations energies has been applied to compute the absorption spectra of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::889dd9a961379f9ccc02ca092351ae67
https://hal.archives-ouvertes.fr/hal-03297211
https://hal.archives-ouvertes.fr/hal-03297211
Autor:
Jérôme Gomar, Herbert Mayr, Peter Mayer, Armin R. Ofial, Robert J. Mayer, Benedetta Mennucci, Takahiro Tokuyasu, Stephane Sabelle
Publikováno v:
Angewandte Chemie. 129:13463-13467
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::317e8e453b3df0bd5a4a8947af776ede
https://doi.org/10.1002/ange.201707086
https://doi.org/10.1002/ange.201707086
Autor:
Herbert Mayr, Robert J. Mayer, Stephane Sabelle, Benedetta Mennucci, Armin R. Ofial, Peter Mayer, Takahiro Tokuyasu, Jérôme Gomar
Publikováno v:
Angewandte Chemie (International ed. in English). 56(43)
The nucleophilic reactivities (N, sN ) of peroxide anions (generated from aromatic and aliphatic peroxy acids or alkyl hydroperoxides) were investigated by following the kinetics of their reactions with a series of benzhydrylium ions (Ar2 CH+ ) in al
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::307fb408c0298ca8e3cf78267267e03e
https://pubmed.ncbi.nlm.nih.gov/28815833
https://pubmed.ncbi.nlm.nih.gov/28815833
Autor:
Diane Bousquet, Fréderic Baltenneck, Priscilla Riva, Aziz Fadli, Stefania Di Tommaso, Carlo Adamo, Delphine Moulin, Herve David, Jérôme Gomar, Ilaria Ciofini
Publikováno v:
Journal of computational chemistry. 38(13)
Aiming at developing an affordable and easily implementable computational protocol for routine prediction of spectral properties of rigid molecular dyes, density functional theory, and time-dependent density functional theory were used in conjunction
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ad3557d1f42088d420e318ce54c26082
https://pubmed.ncbi.nlm.nih.gov/28294374
https://pubmed.ncbi.nlm.nih.gov/28294374
Autor:
Marie-Céline Frantz, Carlo Adamo, Stephanie Ringeissen, Jérôme Gomar, Malvina Rutkowski, Mario Vincenzo La Rocca, Saliou Ngom
Publikováno v:
Journal of Molecular Modeling. 22
The overall objective was to identify an accurate computational electronic method to virtually screen phenolic compounds through their antioxidant and free-radical scavenging activity. The impact of a key parameter of the density functional theory (D
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::241d616a0e3023e22c9d817ebb9770dd
https://doi.org/10.1007/s00894-016-3118-6
https://doi.org/10.1007/s00894-016-3118-6
Autor:
Didier Marion, Patrick Sodano, Françoise Vovelle, Jérôme Gomar, Denise Sy, Dong Hae Shin, Marius Ptak, Se Won Suh, Jae Young Lee
Publikováno v:
Proteins-Structure, Function and Bioinformatics
Proteins-Structure, Function and Bioinformatics, Wiley, 1998, 31, pp.160-171
Proteins-Structure, Function and Bioinformatics, Wiley, 1998, 31, pp.160-171
The three-dimensional solution structure of maize nonspecific lipid transfer protein (nsLTP) obtained by nuclear magnetic resonance (NMR) is compared to the X-ray structure. Although both structures are very similar, some local structural differences
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5779950dc5aa52cac210470f0570d5d4
https://doi.org/10.1002/(sici)1097-0134(19980501)31:2<160::aid-prot6>3.0.co
https://doi.org/10.1002/(sici)1097-0134(19980501)31:2<160::aid-prot6>3.0.co
Autor:
Jean-Claude Kader, Didier Marion, Marie-Christine Petit, Françoise Vovelle, Jérôme Gomar, Patrick Sodano, Denise Sy, Marius Ptak
Publikováno v:
Protein Science. 5:565-577
The three-dimensional solution structure of a nonspecific lipid transfer protein extracted from maize seeds determined by 1H NMR spectroscopy is described. This cationic protein consists of 93 amino acid residues. Its structure was determined from 1,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d0523f048e1e119f9a8af20a70166f86
https://doi.org/10.1002/pro.5560050402
https://doi.org/10.1002/pro.5560050402
Publikováno v:
Methods in Molecular Biology, Vol. 275 (2004) pp. 215-260
The major hurdle to overcome in the development of 3D-QSAR models using steric, electrostatic, or lipophilic "fields" is related to both conformation selection and subsequent suitable overlay (alignment) of compounds. Therefore, it is of some interes
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid_dedup__::91af2c76821c591b5a40eb3f4141dc8f
https://archive-ouverte.unige.ch/unige:9933
https://archive-ouverte.unige.ch/unige:9933
Publikováno v:
RSC Advances. 4:11029
A mechanistic theoretical study of the reaction between methylamine and genipin, an iridoid obtained from some natural sources, is here presented. Starting from the opening of the genipin six-membered ring experimentally hypothesized and proved in ou
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f7b52f80e3e3803280c0f1f032649289
https://doi.org/10.1039/c3ra47159d
https://doi.org/10.1039/c3ra47159d
Autor:
Jean-Luc Morancais, Jérôme Gomar, Karine Picolet, Herve David, Priscilla David, Marion Gabant, Carlo Adamo, Stefania Di Tommaso, Frederic Leroy
Publikováno v:
RSC Advances. 3:13764
A combined experimental and theoretical study is here presented on the structure of genipin, a widely used molecule, whose applications range from natural cross-linker for proteins to regulating agent for drug delivery to precursor of natural dye. In
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::da8f1ff6dc9ed79b70b3ec9be3720b74
https://doi.org/10.1039/c3ra42147c
https://doi.org/10.1039/c3ra42147c