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Electro-Chemical Modeling Challenges of Biological Ion Pumps.
Journal of Computational Electronics ( IF 2.1 ) Pub Date : 2006-04-04 , DOI: 10.1007/s10825-005-7136-3
Robert F Rakowski 1 , Savas Kaya , James Fonseca
Affiliation  

We outline the basic operational, structural and functional features of ion motive ATPases: transmembrane proteins central to biological functions of all animal cells. As an example we discuss the modeling problems associated with the operation of the surface membrane Na(+),K(+)-ATPase and skeletal muscle sarcoplasmic reticulum Ca(2+)-ATPase and focus on the frameworks required for their solution. There are three basic problems: identification of the pathway for ion permeation, prediction of ion binding rate coefficients and affinities based on the structure of the protein, and prediction of conformational changes of protein structure and the associated movement of charges within the membrane dielectric. A solution strategy useful in approaching the first two problems and preliminary results obtained using molecular dynamics simulations are also presented.

中文翻译:

生物离子泵的电化学建模挑战。

我们概述了离子动力ATPase的基本操作,结构和功能特征:跨膜蛋白是所有动物细胞生物学功能的中心。作为示例,我们讨论与表面膜Na(+),K(+)-ATPase和骨骼肌肌浆网Ca(2 +)-ATPase的操作相关的建模问题,并着重于解决方案所需的框架。存在三个基本问题:识别离子渗透的途径,基于蛋白质结构预测离子结合速率系数和亲和力,预测蛋白质结构的构象变化以及膜电介质中相关的电荷移动。
更新日期:2019-11-01
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