Prediction of Hydrodynamic and Other Solution Properties of Partially Disordered Proteins with a Simple, Coarse-Grained Model
Prediction of Hydrodynamic and Other Solution Properties of Partially Disordered Proteins with a Simple, Coarse-Grained Model
复制标题
DOI：
10.1021/ct300948u
复制
发表时间：
2013-03-01
影响因子：
5.5
通讯作者：
Garcia de la Torre, J.
中科院分区：
文献类型：
--
作者：
Amoros, D.;Ortega, A.;Garcia de la Torre, J.
验证内在无序蛋白质的结构对溶液性质的可能性是一个目标，这将是最有帮助的理解他们的功能。我们已经设计了一个计划，部分无序的蛋白质，包括一个或多个有序的结构域，沿着灵活的尾巴或连接器的溶液性质的预测。一个非常简单的，粗粒度的，残留水平的模型，这是很容易参数化使用现有的结构信息，沿着与以前开发的工具，用于模拟溶液的构象和动力学，允许预测的性质，如沉降系数，弛豫时间，X射线或中子散射。这是证明了各种部分无序的蛋白质，其特征在于解决方案的性质是非常准确的评估，在大多数情况下，在实验误差的预测下降。
The possibility of validating structures of intrinsically disordered proteins against solution properties is a goal that would be most helpful in the understanding of their function. We have devised a scheme for the prediction of solution properties of partially disordered proteins that comprise one or more ordered domains, along with flexible tails or linkers. A very simple, coarse-grained, residue-level model, which is easily parametrized using available structural information, along with previously developed tools for the simulation of solution conformation and dynamics, allows the prediction of properties like sedimentation coefficients, relaxation times, and X-ray or neutron scattering. This is demonstrated for a variety of partially disordered proteins, for which well-characterized solution properties are very accurately evaluated, with predictions falling in most cases within experimental errors.