Skip to main content


Computational studies of hSCAN-1

Research Achievements

Computational studies of hSCAN-1

IGERT trainee David Rooklin has made excellent progress on computational studies of hSCAN-1, which is a novel apylase. Many initial planned simulations were not successful, and it turns out that the problem is much more challenging and important than originally believed. However, David was not deterred by these setbacks. By carefully analyzing those initial simulations, studying published experimental work, and by creatively designing new simulations, David has made a breakthrough finding that there should be an unassigned Ca2+ ion in the enzyme active site, and so is making excellent progress towards elucidating the catalytic mechanism of this important and novel enzyme for the first time.