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首页> 外文期刊>Journal of Molecular Biology >Hydrodynamic Properties of Biomacromolecules and Macromolecular Complexes: Concepts and Methods. A Tutorial Mini-review
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Hydrodynamic Properties of Biomacromolecules and Macromolecular Complexes: Concepts and Methods. A Tutorial Mini-review

机译：生物致摩洛细胞和大分子络合物的流体动力学性质：概念和方法。 教程迷你评论

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摘要

This article is intended to be an overview of the current possibilities offered by hydrodynamic methods in the calculation of properties and prediction of the behavior of biomacromolecules in solution. First, we briefly cover the experimental techniques, mentioning their fundamentals and current status. Using a tutorial approach, we provide basic hints to understand conceptual aspects of macromolecular hydrodynamics which underlie the instrumental methods and the modeling and computational procedures. The description is focused on the bead model methodology as implemented in the HYDRO suite of computer programs. For rigid particles, we cover simple models, such as ellipsoids and cylinders, to the most detailed models with atomic resolution. The fundamentals and applicability of the basic random coil and wormlike models for flexible particles are also briefly described. In addition to the simple linear, more or less flexible chain, flexibility may appear in other more specific forms. These cases can be treated by Monte Carlo and Brownian simulation methods, for which computational tools are also available. Finally, we present in some detail the applicability of these tools for unfolded and intrinsically disordered proteins. For the particular case of partially disordered proteins comprising both globular domains and flexible linkers or tails, solution properties can be accurately predicted, and this validation makes the methodology quite promising for future work. (C) 2019 The Authors. Published by Elsevier Ltd.
机译：本文旨在概述流体动力学方法在计算溶液中生物主义的性能的性能和预测中的当前可能性。首先，我们简要介绍了实验技术，提到了他们的基本面和现状。使用教程方法，我们提供基本提示，以了解大分子流体动力学的概念方面，这使得仪器方法和建模和计算程序。该描述专注于珠子模型方法，如在计算机程序的水力套件中实现。对于刚性颗粒，我们涵盖了具有原子分辨率最详细的模型的简单模型，如椭圆体和圆柱体。还简要描述了基本随机线圈和蜗杆型模型的基础和适用性。除了简单的线性，或多或少的灵活链外，灵活性可能出现在其他更具体的形式中。这些案例可以通过蒙特卡罗和布朗仿真方法处理，用于哪种计算工具也可用。最后，我们在一些详细介绍了这些工具对展开和本质上无序的蛋白质的适用性。对于包含球状结构域和柔性接头或尾部的部分无序蛋白质的特定情况，可以准确地预测溶液性能，并且该验证使方法非常有希望用于未来的工作。 （c）2019年作者。 elsevier有限公司出版

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