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Titolo:
A novel theoretical model for molecular recognition of multiple-site interacting systems using density response functions
Autore:
Chandrakumar, KRS; Pal, S;
Indirizzi:
Natl Chem Lab, Div Phys Chem, Poona 411008, Maharashtra, India Natl Chem Lab Poona Maharashtra India 411008 a 411008, Maharashtra, India
Titolo Testata:
JOURNAL OF PHYSICAL CHEMISTRY B
fascicolo: 20, volume: 105, anno: 2001,
pagine: 4541 - 4544
SICI:
1520-6106(20010524)105:20<4541:ANTMFM>2.0.ZU;2-#
Fonte:
ISI
Lingua:
ENG
Soggetto:
ACID BASE-PAIRS; AB-INITIO; GUANINE-CYTOSINE; STABILITY; REACTIVITY;
Tipo documento:
Letter
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
28
Recensione:
Indirizzi per estratti:
Indirizzo: Pal, S Natl Chem Lab, Div Phys Chem, Poona 411008, Maharashtra, India NatlChem Lab Poona Maharashtra India 411008 8, Maharashtra, India
Citazione:
K.R.S. Chandrakumar e S. Pal, "A novel theoretical model for molecular recognition of multiple-site interacting systems using density response functions", J PHYS CH B, 105(20), 2001, pp. 4541-4544

Abstract

We present the first theoretical study of molecular recognition of systemsinteracting via multiple sites, using the density response functions. The model, so-called, localized reactive model derived on the basis of these functions, has been employed for studying the interactions between Watson-Crick type DNA basepairs and the effect of substitution of various groups in the adenine-uracil base pairs. The estimated interaction energies for these base pairs agree remarkably with the corresponding literature and experimental values. It confirms the applicability of the present model to such complex multiple-site interaction cases and can be used as potential predictivetool for the understanding of such general molecular interaction or recognition processes.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 30/03/20 alle ore 18:55:31