Detailed insights into the mechanisms and forces responsible for the highly selective binding of three sequence-directed recognition peptides to bigendothelin are provided by the combined use of computer-aided model building techniques, molecular dynamics simulations and quantitative structure-activity analysis. The relevance of the analysis of the interactions between the peptides during the molecular dynamics simulation to peptide design is highlighted.
A MOLECULAR-DYNAMICS SIMULATION OF SEQUENCE-DIRECTED RECOGNITION PEPTIDES INTERACTING WITH BIGENDOTHELIN / Menziani, Maria Cristina; Cocchi, Marina; DE BENEDETTI, Pier Giuseppe. - In: JOURNAL OF MOLECULAR STRUCTURE. THEOCHEM. - ISSN 0166-1280. - STAMPA. - 105:(1993), pp. 95-108.
A MOLECULAR-DYNAMICS SIMULATION OF SEQUENCE-DIRECTED RECOGNITION PEPTIDES INTERACTING WITH BIGENDOTHELIN
MENZIANI, Maria Cristina;COCCHI, Marina;DE BENEDETTI, Pier Giuseppe
1993
Abstract
Detailed insights into the mechanisms and forces responsible for the highly selective binding of three sequence-directed recognition peptides to bigendothelin are provided by the combined use of computer-aided model building techniques, molecular dynamics simulations and quantitative structure-activity analysis. The relevance of the analysis of the interactions between the peptides during the molecular dynamics simulation to peptide design is highlighted.
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