molli Case Study 1: KRAS Barrier Calculation

The objective of this task is to use the molli workflow to transition from .CDXML molecular drawings to full-fledged 3D structures with subsequent CREST//GFN2-XTB conformer generation, ORCA equilibrium structure minimization, as well as ORCA relaxed surface scan.

• Example 7: Rotational barrier prediction in KRAS inhibitors

Supplementary Scripts

The following supplementary scripts are part of this case study:

• Supplementary Script 1: scan.py

• Supplementary Script 2: rb_w1_opt.py

• Supplementary Script 3: rb_w2_opt.py

• Supplementary Script 4: rb_w3_opt.py