Milestoning: Use of short time trajectories to recover long time dynamics

Ron Elber

University of Texas at Austin, Institute for Computational Engineering and Sciences, Chemistry and Biochemistry, Austin, TX, USA

Milestoning is a theory and an algorithm that build on short time trajectories (picoseconds) between markers (Milesones) to extend simulations times to milliseconds and even hours. I will explain the elements of the theory, the physically-based approximation, and the algorithmic implementation. Examples will vary from pedagogical transition in alanine dipeptide to membrane permeation (on the hour time scale).

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