Enhanced sampling with iMapD
- Created: Thursday, 22 June 2017 07:30
- Last Updated: Thursday, 22 June 2017 07:32
Check out this new method for fast sampling by Hummer and coworkers. They introduce "iMapD", a method to enhance the exploration in an MD simulation with no prior knowledge of a suitable collective variable. The method was applied to simulations of the Mga2 dimer in Martini and enabled, for the first time, observation of an unbiased dissociation path.
Chiavazzo, Covino, et al., PNAS, online: http://www.pnas.org/content/early/2017/06/19/1621481114.full