LINKING STRUCTURE AND CONDUCTANCE OF ION CHANNELS

这个子项目是许多利用资源的研究子项目之一 由NIH/NCRR资助的中心拨款提供。子项目的主要支持 而子项目的主要调查员可能是由其他来源提供的， 包括其它NIH来源。 列出的子项目总成本可能 代表子项目使用的中心基础设施的估计数量， 而不是由NCRR赠款提供给子项目或子项目工作人员的直接资金。 我们将在一个由大约70，000个原子组成的水/膜系统中模拟小离子通道，抗变形虫素和肉毒毒素。通过计算在外加电场中穿过这些通道的离子来估计电导需要微秒时间尺度。将计算出的电导与电生理学测量的电导进行比较，并与平均力模型中的扩散势的预测进行比较。将模拟与电生理学联系起来，为模拟结果的正确性提供了强有力的、高度相关的测试。如果成功，这种方法可能会推动改进硬件和软件的开发，从而能够在更长的时间内将类似的策略应用于更复杂的渠道。

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. Primary support for the subproject and the subproject's principal investigator may have been provided by other sources, including other NIH sources. The Total Cost listed for the subproject likely represents the estimated amount of Center infrastructure utilized by the subproject, not direct funding provided by the NCRR grant to the subproject or subproject staff. We will perform simulations of small ion channels, antiamoebin and trichotoxin, in a water/membrane system, which consists of approximately 70,000 atoms. Microsecond time scale is required to estimate the conductance by counting ions crossing these channels in applied field. The calculated conductances will be compared with those measured electrophysiologically and with predictions of the diffusion-in-the-potential-of-mean-force model. Linking simulations with electrophysiology provides a strong, highly relevant test for the correctness of simulation results. If successful, this approach might motivate the development of improved hardware and software that would enable applying a similar strategy to more complex channels at longer times.