DNA中空穴转移的溶剂重组能。

Solvent reorganization energy of hole transfer in DNA.

作者信息

Kubar Tomás, Elstner Marcus

机构信息

Institute of Physical Chemistry, Technische Universitat Braunschweig, D-38106 Braunschweig, Germany.

出版信息

J Phys Chem B. 2009 Apr 23;113(16):5653-6. doi: 10.1021/jp901888r.

DOI:10.1021/jp901888r

PMID:19331336

Abstract

We present an application of a molecular-dynamics-based scheme to evaluate the solvent reorganization energy of hole transfer in DNA. The obtained parameters can be used for simulations of hole transfer in DNA by means of Marcus' theory. Also, we perform an analysis of the reorganization energies, including the case of transfer of a delocalized hole.

摘要

我们展示了一种基于分子动力学的方案在评估DNA中空穴转移的溶剂重组能方面的应用。所获得的参数可用于借助马库斯理论对DNA中的空穴转移进行模拟。此外，我们对重组能进行了分析，包括离域空穴转移的情况。