How many dimensions are required to approximate the potential energy landscape of a model protein?
How many dimensions are required to approximate the potential energy landscape of a model protein?
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DOI：
10.1063/1.1854123
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发表时间：
2005-02-22
影响因子：
4.4
通讯作者：
Wales, DJ
中科院分区：
文献类型：
--
作者：
Komatsuzaki, T;Hoshino, K;Wales, DJ
提出了一种利用原原子笛卡尔坐标的线性变换，以最少的自由度来近似多维势能景观的方案。对于一个特定的非格模型蛋白质的固有挫折只能令人满意地再现时，采用了相对大量的坐标。然而，当在G（o）over bar型模型中消除这种挫折时，所需的坐标数量显著降低，特别是在全局势能最小值附近。为了帮助我们解释的结果，我们考虑修改不连通图的结构多样性和度量之间的关系的固定点的措施被纳入。(C)2005年美国物理学会。
A scheme to approximate the multidimensional potential energy landscape in terms of a minimal number of degrees of freedom is proposed using a linear transformation of the original atomic Cartesian coordinates. For one particular off-lattice model protein the inherent frustration can only be reproduced satisfactorily when a relatively large number of coordinates are employed. However, when this frustration is removed in a G (o) over bar -type model, the number of coordinates required is significantly lower, especially around the global potential energy minimum. To aid our interpretation of the results we consider modified disconnectivity graphs where a measure of the structural diversity and a metric relation between the stationary points are incorporated. (C) 2005 American Institute of Physics.