Maximum Flux Transition Paths of Conformational Change

with the Post Lab

Project description

Given two metastable states A and B of a biomolecular system, the problem is to calculate the likely paths of the transition from A to B. Such a calculation is more informative and more manageable if done for a reduced set of collective variables chosen so that paths cluster in collective variable space. The maximum flux transition path (MFTP) is defined as a path that crosses each isocommittor at a point which (locally) has the highest crossing rate of distinct reactive trajectories. Such a path is nearer to an ideal path than others that have been proposed with the possible exception of the finite-temperature string method path.

In particular, the MFTP is a finite-temperature correction to the minimum free energy path (MFEP).

Simplified Maximum Flux Transition Path

Maximum Flux Transition Path

Minimum Free Energy Path

[1] R. Zhao, J. Shen, and R.D. Skeel, "Maximum flux transition paths of conformational change," J. Chem. Theory Comput. 6, 2010, 2411-2423.
Last updated 2014-06-22