Subnanosecond Dynamics of Proteins in Solution: MD Simulations and Inelastic Neutron Scattering
Subnanosecond Dynamics of Proteins in Solution: MD Simulations and Inelastic Neutron Scattering
复制标题
溶液中蛋白质的亚纳秒动力学：分子动力学模拟和非弹性中子散射
DOI：
--
复制
发表时间：
2006
期刊：
影响因子：
--
通讯作者：
D. Tobias
中科院分区：
文献类型：
--
作者：
M. Tarek;D. Tobias
总之，虽然经典的MD模拟使用当前生成的力场使我们能够很好地再现蛋白质在各种环境中的动力学，如中子散射数据所探测的那样，但这种计算的全部潜力尚未得到充分利用。我们已经举例说明了一些例子，其中模拟可以用来提供支持的模型所使用的实验，和其他的地方，很明显，需要进一步的工作，以提取最大的信息QENS光谱。无论如何，对这种复杂系统的模拟和实验必须齐头并进，以便“原始数据”可以并排比较，并且可以识别和克服模拟协议和实验数据分析中的所有陷阱。
In summary, while classical MD simulations using current generation force fields have allowed us to reproduce quite well the dynamics of proteins in a variety of environments, as probed by neutron scattering data, the full potential of such calculations has not yet been fully exploited. We have illustrated some examples where simulations can be used to provide support for the models used by experimentalists, and others where it is clear that further work is needed to extract the maximum information from QENS spectra. At any rate, it is crucial that simulations and experiments on such complex systems go hand in hand, so that “raw data” may be compared side-by-side, and all the pitfalls, both in the simulation protocols and the experimental data analysis, may be identified and overcome.