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. 2016 May 6;120(33):8606–8616. doi: 10.1021/acs.jpcb.6b02814

Table 1. Parameter Inputs to the Langevin Dynamics Simulations for Each Case.

  flat small barrier urea codeine
Rhyd (Å) 5 5 2.86 4.32
mass (g/mol) 20 20 60 299
T (K) 298 298 298 298
brute dt (s) 1 × 10–12 1 × 10–12 1 × 10–12 1 × 10–12
milestone dt (s) 1 × 10–15 1 × 10–15 1 × 10–15 1 × 10–15