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Protonation state, binding affinity and conformational change, what can free energy computation tell us

嘉宾:邬知易博士,牛津大学
主持人:于浩然
时间:2019年8月20日晚8点
摘要:
随着计算成本的不断降低与蛋白质结构的获得越来越方便,计算机辅助的药物设计变得越来越流行。过去人们普遍认为,和蛋白质结合能越高,结合的越紧密的药物,越有可能成为一个优秀的药物。虽然人们现在已经意识到这是一种太过天真的想法,但若可以算准药物和蛋白质的结合能,对于新药的研发仍然是非常有利的。虽然小分子和蛋白质的结合能可以采用伞状采样或自由能微扰的方法来计算,但计算结果和实验结果之间往往还是有不小的误差。我将会从蛋白质构象,小分子和蛋白质的质子化状态以及小分子本身的亲疏水性的角度来讲解如何可以提升结合能计算的准确性。

作者: 邬知易

本科毕业于伦敦大学学院。目前在牛津大学Philip C. Biggin教授, Simon Newstead教授研究组攻读博士学位, 受英国Wellcome Trust奖学金资助。研究方向是质子化状态对构象变化及小分子结合的影响。



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