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Structure optimization of the two-dimensional off-lattice hydrophobic–hydrophilic model

机译:二维非晶格疏水-亲水模型的结构优化

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摘要

A two-dimensional off-lattice protein model with two species of monomers, hydrophobic and hydrophilic, was studied. Low-energy configurations in the model were optimized using the improved energy landscape paving (ELP+) method. In ELP+, the energy landscape paving (ELP) was first applied to search for the low-energy states. After the ELP led to the basins of the local energy minima, the additional degree-of-freedom of bond length was introduced, and the gradient descent method was then used to search for lower energy states near the local minima. Numerical results show that the proposed methods are quite effective for finding the ground states of proteins. A comparison between ELP+ and other methods is made.
机译:研究了具有两种单体疏水和亲水的二维离格蛋白质模型。使用改进的能源景观铺设(ELP +)方法优化了模型中的低能耗配置。在ELP +中,首先应用了能源景观铺路(ELP)来搜索低能态。在ELP导致局部能量极小值的盆地之后,引入了额外的键长自由度,然后使用梯度下降法搜索局部极小值附近的较低能态。数值结果表明,所提出的方法对于发现蛋白质的基态非常有效。在ELP +和其他方法之间进行了比较。

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