Compare torsion drive results between C and O linker of specific structure #qcportal #souyakuAC2021

I wrote a Japanese post about PAM/NAM about mGlu family yesterday. As I mentioned that, small difference of molecules makes big difference of these conformations. I tried to check it with ETKDGv2 method which is implemented in RDKit. The approach is based on Molecular Mechanics(MM) so I would like to check it not only butContinue reading “Compare torsion drive results between C and O linker of specific structure #qcportal #souyakuAC2021”

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