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Titolo:
Adenine... 2,4-difluorotoluene (modified base) pair: potential and free-energy surfaces - Non-empirical and empirical potential studies
Autore:
Ryjacek, F; Kratochvil, M; Hobza, P;
Indirizzi:
Acad Sci Czech Republ, J Heyrovsky Inst Phy Chem, CR-18223 Prague, Czech Republic Acad Sci Czech Republ Prague Czech Republic CR-18223 gue, Czech Republic
Titolo Testata:
CHEMICAL PHYSICS LETTERS
fascicolo: 1-2, volume: 313, anno: 1999,
pagine: 393 - 398
SICI:
0009-2614(19991105)313:1-2<393:A2(BPP>2.0.ZU;2-0
Fonte:
ISI
Lingua:
ENG
Soggetto:
AB-INITIO; HARTREE-FOCK; DNA; DIFLUOROTOLUENE; THYMINE;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
13
Recensione:
Indirizzi per estratti:
Indirizzo: Hobza, P Acad Sci Czech Republ, J Heyrovsky Inst Phy Chem, Dolejskova 3, CR-18223 Prague, Czech Republic Acad Sci Czech Republ Dolejskova 3 Prague Czech Republic CR-18223
Citazione:
F. Ryjacek et al., "Adenine... 2,4-difluorotoluene (modified base) pair: potential and free-energy surfaces - Non-empirical and empirical potential studies", CHEM P LETT, 313(1-2), 1999, pp. 393-398

Abstract

Ab initio calculations are described for bonded and stacked structures of adenine ... 2,4-difluorotoluene, Stabilization energies are determined withinclusion of correlation energy at the MP2/6-31G * (0.25) level. Stacked structures of the pair are more stable than planar ones. The nucleic acid force field of Cornell et al. reproduces ab initio stabilization energies of planar and stacked structures well. The population of various structures ofthe pair, which is proportional to Delta G of base pair formation, was determined by long runs of molecular dynamics with the force field of Cornell et al. Potential- and foe-energy surfaces are similar and, among 11 of the most populated dimer structures, there is no planar H-bonded structure. (C)1999 Elsevier Science B.V. All rights reserved.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 29/03/20 alle ore 03:05:02