BINDING FREE ENERGY CALCULATION VIA MOLECULAR DYNAMICS SIMULATIONS FOR A miRNA:mRNA INTERACTION

被引：0
|
作者：
Paciello, G. [1 ]
Acquaviva, A. [1 ]
Ficarra, E. [1 ]
Deriu, M. A. [1 ]
Grosso, A. [1 ]
Macii, E. [1 ]
机构：
[1] Politecn Torino, Dep Control & Comp Engn, Cso Duca Abruzzi 24, Turin, Italy
来源：
BIOINFORMATICS 2011 | 2011年
关键词：
miRNA; Molecular dynamics; Thermodynamic integration;
D O I：
暂无
中图分类号：
R-058 [];
学科分类号：
摘要：
In this paper we present a methodology to evaluate the binding free energy of a miRNA-mRNA complex through Molecular Dynamics-Thermodynamic Integration simulations. We applied our method on the C - elegans let-7 miRNA:lin-41 mRNA complex, known to be a validate miRNA:mRNA interaction, in order to evaluate the energetic stability of the structure. The methodology has been designed to face the various challenges of nucleic acid simulations and binding free energy computations and to allow an optimal trade-off between accuracy and computational cost.
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页码：318 / +
页数：2
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