tobigithub / quantum-xtb

Benchmarks and examples for Grimme's semiempirical GFNn-xTB
3 stars 0 forks source link

Add LEU-ENK #7

Open tobigithub opened 4 years ago

tobigithub commented 4 years ago

1) Leu-enkephalin check protomer and sodiated form first, then check tautomers. check tautomers for normal form.

2) Add refs Investigation of protonated and sodiated leucineenkephalin by hydrogen/deuterium exchange and theoretical calculations https://pubs.rsc.org/--/content/getauthorversionpdf/C5AY00684H

3) Copy from cluster (30 min?) MOL file 3766 3766.zip