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You're right about enhanced sampling methods (of which aMD is just one). The D.E. Shaw lab actually presented detailed comparisons between conventional simulati
by cing 11y ago
You're right about enhanced sampling methods (of which aMD is just one). The D.E. Shaw lab actually presented detailed comparisons between conventional simulation and techniques like this at this year's Biophysical Society Meeting. I don't see why you couldn't also run accelerated techniques on Anton, or perhaps a related ASIC system though.
Now, you don't have to look too far to see what scientists are doing with this system (https://www.deshawresearch.com/publications.html https://www.deshawresearch.com/publications.html, http://www.psc.edu/index.php/resources-for-users/computing-resources/anton http://www.psc.edu/index.php/resources-for-users/computing-r...). From the D.E. Shaw group alone, 7 papers in Science, 7 papers in Nature-family journals, and 13 papers in Proc. Natl. Acad. Sci. The publish slowly because they don't have any obligation to publish. I can't vouch for all of those papers, but it's definitely a step in the right direction for the field.