A Mathematical Theory of Optimal Milestoning (with a Detour via Exact Milestoning)

dc.contributor.author

Lin, L

dc.contributor.author

Lu, J

dc.contributor.author

Vanden-Eijnden, E

dc.date.accessioned

2017-04-23T15:40:13Z

dc.date.available

2017-04-23T15:40:13Z

dc.date.issued

2017-04-23

dc.description.abstract

Milestoning is a computational procedure that reduces the dynamics of complex systems to memoryless jumps between intermediates, or milestones, and only retains some information about the probability of these jumps and the time lags between them. Here we analyze a variant of this procedure, termed optimal milestoning, which relies on a specific choice of milestones to capture exactly some kinetic features of the original dynamical system. In particular, we prove that optimal milestoning permits the exact calculation of the mean first passage times (MFPT) between any two milestones. In so doing, we also analyze another variant of the method, called exact milestoning, which also permits the exact calculation of certain MFPTs, but at the price of retaining more information about the original system's dynamics. Finally, we discuss importance sampling strategies based on optimal and exact milestoning that can be used to bypass the simulation of the original system when estimating the statistical quantities used in these methods.

dc.format.extent

23 pages

dc.identifier

http://arxiv.org/abs/1609.02511v2

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https://hdl.handle.net/10161/14044

dc.publisher

Wiley

dc.subject

math-ph

dc.subject

math-ph

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math.MP

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physics.chem-ph

dc.title

A Mathematical Theory of Optimal Milestoning (with a Detour via Exact Milestoning)

dc.type

Journal article

duke.contributor.orcid

Lu, J|0000-0001-6255-5165

pubs.author-url

http://arxiv.org/abs/1609.02511v2

pubs.organisational-group

Chemistry

pubs.organisational-group

Duke

pubs.organisational-group

Mathematics

pubs.organisational-group

Physics

pubs.organisational-group

Trinity College of Arts & Sciences

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