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. Author manuscript; available in PMC: 2014 Oct 24.
Published in final edited form as: J Phys Chem B. 2013 Jun 13;117(42):10.1021/jp401962k. doi: 10.1021/jp401962k

Table 1.

Time scales of Trp-Cage folding and unfolded state kinetics from the ultra-long MD and MSM-MD model.

Mean folding time Conformational relaxation time in the unfolded states3 Time to sample 90% of the unfolded states Transit time of folding
MD (208 μs)1 5.5 μs Mode 1: 6 ns; Mode 2: ~ 38 ns ~ 40 μs 23.6 ns
MSM-MD2 5.3 μs Mode 1: 7 ns; Mode 2: ~ 30 ns ~ 44 μs 30 ns
1

The MD trajectory contains 31 folding events.

2

The Markov state model contains 25000 microstates. The time scales are obtained by running kinetic Monte-Carlo simulation which generated 10000 folding events.

3

Estimated from the time correlation functions of Rg.