Quantification of reactive sites in DNA bases using condensed Fukui functions

Autor:	V. Subramanian, B. Unni Nair, D. Sivanesan
Rok vydání:	2001
Předmět:	Quantitative Biology::Biomolecules Chemistry Self consistent Condensed Matter Physics Biochemistry Nucleobase Solvent Computational chemistry Reactivity (chemistry) Frame work Physics::Chemical Physics Physical and Theoretical Chemistry Reaction field Fukui function
Zdroj:	Journal of Molecular Structure: THEOCHEM. 544:123-139
ISSN:	0166-1280
DOI:	10.1016/s0166-1280(01)00386-4
Popis:	The Fukui function values of various atoms in DNA bases have been computed with a view to understand their reactivity. Since reactivity of DNA bases depends on the surrounding solvent medium, the effect of incorporation of bulk solvent around the bases has also been studied using self consistent reaction field approach with in the frame work of Hartree–Fock theory.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::b2d150b53a3fa15a6960d027e2ce0701 https://doi.org/10.1016/s0166-1280(01)00386-4 Zobrazit plný text záznamu Full Text from ScienceDirect