Department of Physics, NCU
From the Travelling Salesman Problem to Computational Drug Design
林榮信教授 (Prof. Jung-Hsin Lin)
Research Center for Applied Sciences, Academia Sinica
Thanks to the exponential growth of computational power in the past decades, computation is already playing an important role in various areas of modern scientific researches. In this talk I will start with a very generic computational problem, the travelling salesman problem, to explain why computation deserves to be considered as a discipline of its own. It will be seen very clearly that the aforementioned hardware advancement is not sufficient to address many typical problems related to “combinatorial explosion” or “the curse of high dimensionality” that we would like to tackle. I will then describe some basics of the molecular dynamics simulations, and some of its state-of-the-art applications in a few biophysical applications, including the protein folding problem, the atomic force microscopy simulations, and computational drug design. If time allows, I will briefly touch the extended magic bullet concept in the modern drug design practices and some of our own drug development experiences.