Antiparallel Triple Helices. Structural Characteristics and Stabilization by 8-Amino Derivatives

Journal of the American Chemical Society

Volumn 125, Issue 51, 2003, Pages 16127-16138

  Aviñó, Anna ^a   Cubero, Elena ^b,c   González, Carlos ^d   Eritja, Ramon ^a   Orozco, Modesto ^b,c  

^a INSTITUT DE BIOLOGIA MOLECULAR DE BARCELONA   (Spain)

^b INSTITUTE FOR RESEARCH IN BIOMEDICINE   (Spain)

^c UNIVERSITY OF BARCELONA   (Spain)

^d INSTITUTO DE QUÍMICA FÍSICA ROCASOLANO   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; HYDROGEN BONDS; MOLECULAR DYNAMICS; OLIGOMERS; THERMODYNAMIC STABILITY;

ANTIPARALLEL HELICES;

DNA;

8 AMINOPURINE DERIVATIVE; DNA; PURINE DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; CALCULATION; CHEMICAL STRUCTURE; MOLECULAR DYNAMICS; MOLECULAR RECOGNITION; MOLECULAR STABILITY; SIMULATION; STRUCTURE ANALYSIS; THERMODYNAMICS;

EID: 0346364987     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja035039t     Document Type: Article

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79. The transitions followed experimentally here differ slightly from those computed in our simulations, since the experimental values include both Watson-Crick duplex formation and triplex formation from this duplex. The effect of 8-aminopurines in WC duplex stability is always unfavorable (in most cases a few tenths of a kcal/mol; see refs 21, 22a-c, 23g,i, and 47: in other cases larger values can be obtained (see the previous section)). Accordingly, data obtained in this section can be safely used to discuss triplex stability (vs Watson-Crick duplexes or vs single-stranded DNAs), but quantitative comparison with theoretical values must be made with caution.