Computational Approaches to Biological Ion Channel Dynamics

匹兹堡大学的Rob Coalson获得了理论和计算化学计划的奖项，用于研究开发用于模拟离子通道动力学的计算方法。 这项工作建立在PI以前的成功工作的基础上，现在包括涉及离子通道门控机制的问题，小溶质分子通过蛋白质通道的运输和蛋白质信号转导的其他基本方面。离子通道蛋白质的结构和功能代表了生物科学的前沿知识。离子通道和泵对于广泛的生理功能是必不可少的，从神经信号传播到肌肉收缩，到细胞体积的自动调节，到生物化学物质如胰岛素的产生，到记忆获得和意识。因此，离子通道的功能障碍被认为是许多严重疾病和神经精神障碍的根本原因，包括心律失常、癫痫发作、惊恐发作、青光眼、高血压、肾病、囊性纤维化、某些类型的癫痫和偏头痛。目前市场上大约1/3的药物都是针对离子通道的。了解离子通道的功能对于纠正或替换体内有缺陷的通道具有巨大的潜力。 因此，这项工作预计将对各种生物学相关主题产生巨大的广泛影响。 除了更广泛的科学影响外，Coalson与Telluride研讨会的合作以及创建一个专注于计算生物学的暑期研究所进一步扩大了研究的影响。

Rob Coalson of the University of Pittsburgh is supported by an award from the Theoretical and Computational Chemistry program for research to develop computational methods for the simulation of ion channel dynamics. The work builds on the PI's previous successful work to now include problems involving the mechanisms of ion channel gating, the transport of small solute molecules through protein channels and other basic aspects of signal transduction in proteins.The structure and function of ion channel proteins represents the frontier of knowledge in biological science. Ion channels and pumps are essential for a wide range of physiological function, from nerve signal propagation, to muscle contraction, to autoregulation of cell volume, to production of biochemicals like insulin, to memory acquisition and consciousness. Malfunction of ion channels is therefore implicated as the root cause of many serious diseases and neuropsychiatric disorders, including arrhythmias, seizure disorders, panic attacks, glaucoma, hypertension, renal disease, cystic fibrosis, certain types of epilepsy and migraine headaches. Approximately 1/3 of all drugs on the market today target ion channels. The knowledge of how ion channels function has enormous potential for correcting or replacing defective channels in the body. This work is, thus, expected to have an enormously broad impact on a wide variety of biologically relevant topics. In addition to the scientific broader impacts, the impact of the research is further broadened by Coalson's work with the Telluride workshops and the creation of a Summer Institute focused on computational biology.