Study of the structure and solvation of the HNP-3, a natural antibiotic, by molecular dynamics

Química Nova

Faculdade de Filosofia Ciências e Letras de Ribeirão Preto, Ribeirão Preto¹  Namba, Adriana M.¹  Degrève, Léo¹ 

关键词: defensin;    molecular dynamics;    solvation.;   

DOI  :  10.1590/S0100-40422004000100006

学科分类：化学（综合）

来源: Sociedade Brasileira de Quimica

【 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 b 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】

Unknown