Binding Free Energy Calculation via Molecular Dynamics Simulations for a miRNA: mRNA Interaction.
作者： Giulia Paciello , Andrea Acquaviva , Elisa Ficarra , MARCO AGOSTINO Deriu , A Grosso
DOI:
关键词: Bioinformatics 、 microRNA 、 Physics 、 Binding free energy 、 Biological system 、 Nucleic acid 、 Messenger RNA 、 Molecular dynamics
摘要: In this paper we present a methodology to evaluate the binding free energy of miRNA-mRNA complex through Molecular Dynamics-Thermodynamic Integration simulations. We applied our method on C − elegans let-7 miRNA:lin-41 mRNA complex, known be validate miRNA:mRNA interaction, in order energetic stability structure. The has been designed face various challenges nucleic acid simulations and computations allow an optimal trade-off between accuracy computational cost.
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