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Titolo:
A MOLECULAR SWITCH FOR BIOCHEMICAL LOGIC GATES - CONFORMATIONAL STUDIES
Autore:
ASHKENAZI G; RIPOLL DR; LOTAN N; SCHERAGA HA;
Indirizzi:
TECHNION ISRAEL INST TECHNOL,DEPT BIOMED ENGN,JULIUS SILVER INST BIOMED ENGN IL-32000 HAIFA ISRAEL CORNELL UNIV,CTR THEORY ITHACA NY 14853 CORNELL UNIV,BAKER LAB CHEM ITHACA NY 14853
Titolo Testata:
Biosensors & bioelectronics
fascicolo: 2, volume: 12, anno: 1997,
pagine: 85 - 95
SICI:
0956-5663(1997)12:2<85:AMSFBL>2.0.ZU;2-H
Fonte:
ISI
Lingua:
ENG
Soggetto:
MONTE-CARLO METHOD; SUBSTITUTED CONJUGATED POLYENES; HYDROGEN-BOND INTERACTIONS; MULTIPLE-MINIMA PROBLEM; OCCURRING AMINO-ACIDS; NONBONDED INTERACTIONS; ENERGY PARAMETERS; GEOMETRICAL PARAMETERS; OPTICAL-PROPERTIES; SAMP HYDRAZONE;
Keywords:
MOLECULAR SWITCH; BIOCHEMICAL LOGIC GATE; RIBONUCLEASE; CONFORMATION;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Science Citation Index Expanded
Citazioni:
69
Recensione:
Indirizzi per estratti:
Citazione:
G. Ashkenazi et al., "A MOLECULAR SWITCH FOR BIOCHEMICAL LOGIC GATES - CONFORMATIONAL STUDIES", Biosensors & bioelectronics, 12(2), 1997, pp. 85-95

Abstract

This report presents the computer-assisted design of a molecular switching element, in which a molecular switch regulates the enzymatic activity of Ribonuclease A (RNase A). The molecular switch, an appropriately modified amino acid residue, is constructed with an electron donorgroup and an electron acceptor group, connected to one another with aconjugated double bond bridge. The switching mechanism is based on the azonium-hydrazo tautomerization, by which a charge separation induced in the excited state causes a rearrangement of the molecular electronic structure, resulting in the exchange of locations of single and double bonds. This rearrangement of bonds leads to different three dimensional conformations of the switch. Using the electrostatically drivenMonte Carlo (EDMC) method and the empirical conformational energy program for peptides (ECEPP/3) potential energy function, we carried out an exhaustive search of the conformational space of the switching element. The results of these calculations reveal two sets Of conformations: in one set the access to the active site of the enzyme is preferentially blocked, while in the other set the active site is preferentially accessible. Integration of the designed element into biochemical logic gates operating under the rules of threshold value, and experimental implementation of this system, are considered. (C) 1996 Elsevier Science Limited

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 15/07/20 alle ore 06:45:57