Kevin Mayo, Principal Investigator

Structure and Dynamics of Proteins and Peptides

  This group investigated the structure and dynamics of proteins and peptides by using nuclear magnetic resonance (NMR) spectroscopy. Following derivation of inter-nuclear distance and angular constraints from various NMR experiments, computational modeling was performed in order to derive the best set of structures to the experimental data. Simulated annealing and molecular dynamics calculations were used in the protocol to derive the structure, and relaxation matrix calculations were used during structural refinement. Relatedly, this lab furthered the understanding of internal motions in proteins and peptides. Molecular dynamics simulations were used in conjunction with NMR relaxation experiments on isotopically enriched peptides and proteins, in order to derive information on the motional frequencies and amplitudes of backbone and side-chain bond vectors.