Abstract: The semiempirical quantum mechanical description of NMR chemical shifts has been implemented at the AM1 level with NMR-specific parameters to reproduce experimental 1H and…
Abstract: The semiempirical MNDO methodology for qualitative description NMR chemical shifts has now been extended with the addition of NMR-specific parameters for the fluorine atom.…
Abstract: We have generated docking poses for the FKBP-GPI complex using eight docking programs, and compared their scoring functions with scoring based on NMR chemical…
