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

Química Nova

Adriana M. Namba¹  Léo Degrève¹ 

[1] ,Faculdade de Filosofia Ciências e Letras de Ribeirão Preto Departamento de Química Ribeirão Preto SP

关键词: defensin;    molecular dynamics;    solvation;   

DOI  :  10.1590/S0100-40422004000100006

来源: SciELO

【 摘 要 】

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 beta 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.

【 授权许可】

CC BY-NC   
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