WBO manuscript with Chaya task list

Have a meeting with David and John to have talk about authorship

PR for Jessica Maat as author

Remove Josh Fass from author

Figure 1 update the molecular mechanics (MM in QCA)

WBO versus MBO check with Josh Horton if he’s done additional work

Figure 7 consider moving to the main text from the SI

Put the trivalent nitrogen figure into the supplementary

conformations/chemical environment figure and standard deviation

2.4 write out main point “Make sure WBO can use to interpolate torsion parameters”

Tasks for Jessica:

Table smarts patterns for the torsion types for the substituted phenyl rings

Statistics of the fits, RMSE

Trend line for the molecules

QM, MM and final MM. 3x3 matrix

perform fitting experiment with only substituted phenyl dataset

Write some discussion about the smarts patterns, why some were better than others…

Redo molecular mechanics for the substituted phenyl dataset, fig 1

The initial plot for fitting with proposed TIG parameters:

Parameter ID	SMIRKS

Splitting TIG 5 from previous example into more parameters:

Parameters:

Parameter ID	SMIRKS