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Estudo da estrutura e da solvatação do HNP-3, um antibiótico natural, por dinâmica molecular

2004; Brazilian Chemical Society; Volume: 27; Issue: 1 Linguagem: Inglês

10.1590/s0100-40422004000100006

1678-7064

Adriana M. Namba, Léo Degrève,

Science and Education Research

ANTIBIOTIC, BY MOLECULAR DYNAMICS.The structure and hydration of the HNP-3 have been derived from molecular dynamics data using root mean square deviation, radial and energy distributions.Three antiparallel β sheets were found to be preserved.15 intramolecular hydrogen bonds were identified together with 36 hydrogen bonds on the backbone and 35 on the side chain atoms.From the point of view of the hydration dynamics, the analysis shows a high solvent accessibility of the monomer and attractive interactions with water molecules.