Molecular modeling study of an abasic DNA undecamer duplex: d(GCGTGOGTGCG) · d(CGCACTCACGC)

Autor:	Leila Ayadi, Christian Coulombeau
Rok vydání:	1999
Předmět:	Quantitative Biology::Biomolecules chemistry.chemical_compound Crystallography Molecular model chemistry Duplex (building) Hydroxymethyl AP site Physical and Theoretical Chemistry Molecular mechanics Tetrahydrofuran DNA Thymine
Zdroj:	Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 101:121-125
ISSN:	1432-2234 1432-881X
DOI:	10.1007/s002140050417
Popis:	Molecular mechanics calculations were performed with the JUMNA program on d(GCGTGOGTGCG) · d(CGCACTCACGC) where “O” is a modified abasic site: 3-hydroxy-2-(hydroxymethyl)tetrahydrofuran. From energy minimizations, for intrahelical or extrahelical positions of the unpaired thymine, various structures with different curvatures were obtained. Dynamical properties of this abasic sequence were also investigated through the controlled studies of DNA bending. Poisson-Boltzmann calculations were used to mimic the electrostatic effect of solvent on this sequence. The lowest energy structures show an acceptable agreement with experimental data.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::32ce7eedd222830e7b1db24b44887f2a https://doi.org/10.1007/s002140050417 Zobrazit plný text záznamu Full text from SpringerLink