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Titolo: Geometrical and vibrational properties of nucleic acid constituents interacting with explicit water molecules as analyzed by density functional theory calculation. 1. Uracil+n(w)H(2)O (n(w)=1,...,7)
Autore: Gaigeot, MP; Ghomi, M;
 Indirizzi:
 Univ Paris 06, UPRESA CNRS 7033, Lab Physicochim Biomol & Cellulaire, F75252 Paris 05, France Univ Paris 06 Paris France 05 mol & Cellulaire, F75252 Paris 05, France
 Titolo Testata:
 JOURNAL OF PHYSICAL CHEMISTRY B
fascicolo: 21,
volume: 105,
anno: 2001,
pagine: 5007  5017
 SICI:
 15206106(20010531)105:21<5007:GAVPON>2.0.ZU;2E
 Fonte:
 ISI
 Lingua:
 ENG
 Soggetto:
 NEUTRON INELASTICSCATTERING; MECHANICAL FORCEFIELDS; GROUNDSTATE PROPERTIES; URACILWATER; ABINITIO; OPTICAL SPECTROSCOPIES; IMINO PROTON; BASES; RNA; HYDRATION;
 Tipo documento:
 Article
 Natura:
 Periodico
 Settore Disciplinare:
 Physical, Chemical & Earth Sciences
 Citazioni:
 46
 Recensione:
 Indirizzi per estratti:
 Indirizzo: Ghomi, M Univ Paris 06, UPRESA CNRS 7033, Lab Physicochim Biomol & Cellulaire, CaseCourrier 138,4 Pl Jussieu, F75252 Paris 05, France Univ Paris 06 Case Courrier 138,4 Pl Jussieu Paris France 05 nce



 Citazione:
 M.P. Gaigeot e M. Ghomi, "Geometrical and vibrational properties of nucleic acid constituents interacting with explicit water molecules as analyzed by density functional theory calculation. 1. Uracil+n(w)H(2)O (n(w)=1,...,7)", J PHYS CH B, 105(21), 2001, pp. 50075017
Abstract
To analyze the preferential sites of interaction of water molecules with uracil (RNA base) through the first hydration shell, we resorted to density functional theory (DFT) calculations by means of B3LYP exchange and correlation functionals. The effect of two different basis sets with and without diffuse orbitals, i.e., 631G* and 631++G*, respectively, has been studied on the energetics, as well as on the geometrical and vibrational properties, of the studied compounds. Water molecules have been gradually placed in an average plane containing uracil, and their number (n(w)) was varied from 1 to 7. For a given value of n(w), different possible interaction sites of water molecule(s) with respect to the base have been taken into consideration. The results obtained from this investigation allowed us to estimate theenergy difference separating optimized configurations by taking into account both electronic and vibrational energies. The most energetically favorable configurations for a given n(w) value were then used in further calculations with higher n(w) values. It has been shown that the most energeticallyfavorable supermolecular configurations found with large number of n(w) contain water dimers and water trimers. Geometrical parameters of uracil, water molecules, and hydrated uracil have been discussed in detail. Calculatedvibrational modes for uracil and hydrated uracil (uracil + 7H(2)O) have been compared with those previously analyzed by optical spectroscopy.
ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 02/04/20 alle ore 18:47:20