Your Monday evening simulations
June 30, 2008
Image via WikipediaHot, long day, so just wanted to point folks to a couple of interesting papers that crossed my feed reader.
Alexey Onufriev and colleagues at Virginia Tech have carried out the kinds of simulations that get me all excited. An atomistic-level study of dynamic pathways of ligand binding in myoglobin. The paper will be published in PNAS (I can’t find it on the PNAS site yet). Strategies to study molecular motions at this level of detail and longer timescales are going to be the driver of MD over the next few years and I suspect you’ll see more such studies.
Another paper in PNAS is a simulation of the binding of ADP to a carrier protein (although I don’t get the part about the first simulation of binding. I am sure I’ve done some of my own beforeUpdate: Clarified in the comments). Some pretty impressive stuff from Emad Tajkhorshid whose work I’ve long followed.
Posted by Deepak Singh | Filed Under Modeling & Simulation
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