Efficient Computation of Hydrophobic Interactions Based on Fundamental Measure Treatment

机译：基于基本度量处理的疏水相互作用的有效计算

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The main goal of our investigations is to apply fundamental measure theory to a variety of problems in chemistry and biology. For this purpose, we have developed FMT codes to treat both atomic fluid models with hydrocarbon solutes. We have developed as well as three-dimensional real space and Fourier space algorithms. The former rely on a matrix-based Newton's method while the latter couple fast Fourier transforms with a matrix-free Newton's method. In the paper, we describe our algorithm development work as well as briefly discuss a few applications including hydrophobic hydration of linear, branched and cyclic hydrocarbons.

机译：我们研究的主要目标是将基本测量理论应用于化学和生物学中的各种问题。为此，我们开发了FMT代码以使用烃溶质处理两种原子流体模型。我们还开发了三维实空间和傅立叶空间算法。前者依靠基于矩阵的牛顿方法，而后者则将快速傅立叶变换与无矩阵牛顿方法结合在一起。在本文中，我们描述了我们的算法开发工作，并简要讨论了一些应用，包括线性，支链和环状烃的疏水水合。

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《Advances in Computational Methods in Sciences and Engineering 2005 vol.4A; Lecture Series on Computer and Computational Sciences; vol.4A》|2005年|740-743|共4页
会议地点 Loutraki(GR)
作者
V.F. Sokolov; G.N. Chuev;
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作者单位

Laboratory of Biophysics of excitable mediums, Institute of Theoretical and Experimental Biophysics, Russian Academy of Sciences, 142290 Pushchino, Russia;

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会议组织
原文格式 PDF
正文语种 eng
中图分类计算数学的应用;
关键词
fundamental measure theory; fast fourier transform; newton method of iterations; hydrophobic hydration;

机译：基本测度理论；快速傅立叶变换；牛顿迭代法；疏水水合;

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4. Efficient Computation of Hydrophobic Interactions Based on Fundamental Measure Treatment [C] . V.F. Sokolov, G.N. Chuev Advances in Computational Methods in Sciences and Engineering 2005 vol.4A; Lecture Series on Computer and Computational Sciences; vol.4A . 2005

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Efficient Computation of Hydrophobic Interactions Based on Fundamental Measure Treatment

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