Gaussian 16w ✰

Example: Modeling the binding of a kinase inhibitor to ATP-binding pocket using ONIOM(B3LYP:AMBER).

@miscg16, author=M. J. Frisch and G. W. Trucks and G. E. Scuseria and others, title=Gaussian˜16 Revision C.01, year=2016, note=Gaussian Inc. Wallingford CT Use code with caution. Copied to clipboard Reference Documentation Key documentation to cite for Gaussian 16W includes: Gaussian 16W Reference : Guides for the Windows interface. Gaussian 16 Users Reference : The comprehensive manual for keywords and methods. Methodological References gaussian 16w

18;write_to_target_document1a;_d17tadmpAd-T4-EPkpGa2AU_20;56; 0;526;0;291; Example: Modeling the binding of a kinase inhibitor

Her target: a floppy, organometallic abomination—a palladium catalyst with four flailing pyridine rings. Every other functional she’d tried (B3LYP, M06-2X, even the expensive double-hybrids) had ended in the same nightmare: a dissociative failure. The palladium would drift off like a lost balloon, and the log file would end with a cheerful but useless “Normal termination of Gaussian” —except nothing was normal. The job was a corpse. Frisch and G