Reply to Comment on 'diffusion of water and sodium counter-ions in nanopores of beta-lactoglobulin crystal: a molecular simulation study'

Malek K; Coppens MO

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Reply to Comment on 'diffusion of water and sodium counter-ions in nanopores of beta-lactoglobulin crystal: a molecular simulation study'

机译：对“β-乳球蛋白晶体纳米孔中水和钠抗衡离子的扩散：一项分子模拟研究”的评论

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The analysis in Hu and Jiang's Comment to our paper cannot reveal long-time diffusion, and incorrectly led the authors to conclude that the diffusion in beta-lactoglobuline is anomalous. In this context, the limitations of applying a mean-square displacement analysis to short, heterogeneous pore channels are discussed. A more appropriate approach based on first-passage time analysis is illustrated by a detailed analysis of water motion in a natural membrane protein channel. The partitioning and the motion of water molecules between core and surface hydration layers is discussed. Finally, the calculation of the water density profile is commented upon.

机译：胡和江对本文的评论中的分析无法揭示长期扩散，并错误地导致作者得出结论，认为β-乳球蛋白的扩散是异常的。在这种情况下，讨论了将均方位移分析应用于短的非均质孔隙通道的局限性。通过对天然膜蛋白通道中水运动的详细分析，说明了基于首次通过时间分析的更合适方法。讨论了核心和表面水合层之间水分子的分配和运动。最后，对水密度分布的计算进行了评论。

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《Nanotechnology》 |2008年第43期|共3页
作者
Malek K; Coppens MO;
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正文语种 eng
中图分类一般工业技术;
关键词
ESCHERICHIA-COLI; OMPF PORIN; DYNAMICS; INTERFACE;

机译：ESCHERICHIA-COLI;OMPF PORIN;动力学;界面;

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1. Reply to Comment on 'diffusion of water and sodium counter-ions in nanopores of beta-lactoglobulin crystal: a molecular simulation study' [J] . Malek K, Coppens MO Nanotechnology . 2008,第43期

机译：对“β-乳球蛋白晶体纳米孔中水和钠抗衡离子的扩散：一项分子模拟研究”的评论
2. Comment on 'diffusion of water and sodium counter-ions in nanopores of a beta-lactoglobulin crystal: a molecular dynamics study' [J] . Hu Z, Jiang J Nanotechnology . 2008,第43期

机译：评论“水和钠抗衡离子在β-乳球蛋白晶体的纳米孔中的扩散：分子动力学研究”
3. Diffusion of water and sodium counter-ions in nanopores of a beta-lactoglobulin crystal: a molecular dynamics study [J] . Kourosh Malek, Theo Odijk, Marc-Olivier Coppens Nanotechnology . 2005,第7期

机译：β-乳球蛋白晶体的纳米孔中水和钠抗衡离子的扩散：分子动力学研究
4. Oxidative Surface Mapping Enables Experimental Evaluation of Molecular Dynamics Simulations: An Integrated Strategy for Studying the Tanford Transition in Beta-Lactoglobulin [C] . Carlee McClintock, Kanan Vyas, Christine Shook, ASMS Conference on Mass Spectrometry and Allied Topics . 2007

机译：氧化表面映射能够进行分子动力学模拟的实验评价：研究β-乳酰蟾蜍蛋白的坦福德过渡的综合策略
5. Using molecular dynamics to study the effect of cis sodium crocetinate (CSC) versus trans sodium crocetinate (TSC) on the diffusion of oxygen in water. [D] . Dempsey, Gail Louise. 2003

机译：使用分子动力学研究顺式丁香酸钠（CSC）和反式丁香酸钠（TSC）对水中氧扩散的影响。
6. A molecular dynamics simulation study of oriented DNA with polyamine and sodium counterions: diffusion and averaged binding of water and cations [O] . Nikolay Korolev, Alexander P. Lyubartsev, Aatto Laaksonen, 2003

机译：带有多胺和钠抗衡离子的定向DNA的分子动力学模拟研究：水和阳离子的扩散和平均结合
7. REMOVED: Hindered Diffusion of Ions Confined in Nanopores: Molecular Dynamics Simulations Versus Continuum–Based Models [O] . Zhu H., Ghoufi A., Szymczyk A., 2012

机译：删除：限制在纳米孔中的离子的扩散：分子动力学模拟与基于连续谱的模型

Reply to Comment on 'diffusion of water and sodium counter-ions in nanopores of beta-lactoglobulin crystal: a molecular simulation study'

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