Structure determination of a pseudotripeptide zinc complex with the COSMOS-NMR force field and DFT methods.

摘要: A His-X-His pseudotripeptide zinc complex (X is a N-alkyl glycine derivative) similar to the catalytic center of carbonic anhydrase was computer designed and experimentally synthesized. Using 2D-NMR techniques, all proton, carbon chemical shifts nuclear overhauser effect signals were assigned. The three-dimensional structure determined with COSMOS (computer simulation molecular structures) force field by applying 13C bond polarization theory shift pseudo forces restrictions for NOE distances. From dynamics, simulated annealing simulations geometry optimizations, three best structures taken final investigation density functional calculations.