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Model estimation and data simulation were performed using NONMEM version 5.1.
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All data management, evaluation of goodness-of-fit, and visual predictive checks and simulations were performed using R version 3.0.1.
Molecular dynamics (MD) simulations – Energy minimizations and MD simulations were performed using Amber11 [33] as previously [34].
Modelling and simulations were performed using MOE.
All the estimation procedures and simulations were performed using MATLAB.
The simulation is performed using MATLAB software.
Solar insolation simulation was performed using Virtools.
The simulation was performed using BEERS [ 33] with default parameters.
Computational simulation was performed using COBRA toolbox [ 13, 14].
CG simulations were performed using GROMACS4.5.4 and AT simulations using GROMACS4.6 (www.gromac.org) [24,25].
Simulations were performed using the same combinations of D and q as for the analysis of the leading edge data.
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