Hydrodynamic Modeling of Diffusion Tensor Properties of Flexible Molecules
Hydrodynamic Modeling of Diffusion Tensor Properties of Flexible Molecules
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DOI：
10.1002/jcc.21007
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发表时间：
2009-01-15
影响因子：
3
通讯作者：
Polimeno, Antonino
中科院分区：
文献类型：
--
作者：
Barone, Vincenzo;Zerbett, Mirco;Polimeno, Antonino
我们提出了一种计算有效的流体动力学建模实现，用于评估具有内部自由度的分子扩散张量，适应于考虑在最新一代连续溶剂模型框架中实现的溶剂可及表面的线性缩放计算的信息。还明确考虑扭转角度，同时保留正确的流体动力相互作用。与文献数据进行比较，以证明该方法对于各种分子尺寸和溶剂环境的有效性。 (C) 2008 年 Wiley 期刊公司 J Comput Chem 30：2-13，2009 年
We present a computationally efficient implementation of hydrodynamic modeling for the evaluation of diffusion tensors of molecules with internal degrees of freedom, adapted to take into account information from linear scaling computations of solvent accessible surfaces implemented in the framework of last generation continuum solvent models. Torsional angles are taken also explicitly into account, while retaining correct hydrodynamic interactions. A comparison with literature data is presented to prove the effectiveness of the approach for a wide range of molecular dimensions and solvent environments. (C) 2008 Wiley Periodicals, Inc. J Comput Chem 30: 2-13, 2009