...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Atomic Detail Brownian Dynamics Simulations of Concentrated Protein Solutions with a Mean Field Treatment of Hydrodynamic Interactions
【24h】

Atomic Detail Brownian Dynamics Simulations of Concentrated Protein Solutions with a Mean Field Treatment of Hydrodynamic Interactions

机译：均质场处理水动力相互作用的浓缩蛋白质溶液的原子细节布朗动力学模拟

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

High macromolecular concentrations are a distinguishing feature of living organisms. Understanding how the high concentration of solutes affects the dynamic properties of biological macromolecules is fundamental for the comprehension of biological processes in living systems. In this paper, we describe the implementation of mean field models of translational and rotational hydrodynamic interactions into an atomically detailed many-protein Brownian dynamics simulation method. Concentrated solutions (30—40% volume fraction) of myoglobin, hemoglobin A, and sickle cell hemoglobin S were simulated, and static structure factors, oligomer formation, and translational and rotational self-diffusion coefficients were computed. Good agreement of computed properties with available experimental data was obtained. The results show the importance of both solvent mediated interactions and weak protein—protein interactions for accurately describing the dynamics and the association properties of concentrated protein solutions. Specifically, they show a qualitative difference in the translational and rotational dynamics of the systems studied. Although the translational diffusion coefficient is controlled by macromolecular shape and hydrodynamic interactions, the rotational diffusion coefficient is affected by macromolecular shape, direct intermolecular interactions, and both translational and rotational hydrodynamic interactions.
机译：高分子浓度是活生物体的显着特征。了解高浓度的溶质如何影响生物大分子的动力学特性是理解生物系统中生物过程的基础。在本文中，我们将平移和旋转水动力相互作用的均值场模型实现为原子详细的多蛋白质布朗动力学模拟方法的实现。模拟了肌红蛋白，血红蛋白A和镰状细胞血红蛋白S的浓缩溶液（体积分数为30-40％），并计算了静态结构因子，低聚物形成以及平移和旋转自扩散系数。计算性能与可用的实验数据良好吻合。结果表明，溶剂介导的相互作用和弱蛋白-蛋白相互作用对于准确描述浓缩蛋白溶液的动力学和缔合特性都很重要。具体而言，它们在所研究系统的平移和旋转动力学方面显示出质的差异。尽管平移扩散系数受大分子形状和流体动力相互作用控制，但旋转扩散系数受大分子形状，直接分子间相互作用以及平移和旋转流体动力相互作用影响。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号