This group investigated the structure and dynamics of proteins and peptides by using nuclear magnetic resonance (NMR) spectroscopy. Following derivation of internuclear distance and angular constraints from various NMR experiments, computational modeling was performed in order to derive the best set of structures from 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. In related work, this laboratory furthered the understanding of internal motions in proteins and peptides. In particular, 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.
Monica M. Arroyo, Research Associate
Shou-Lin Chang, Graduate Student Researcher
Elena Ermakova, Research Associate
Colin Kilbane, Graduate Student Researcher
Alexey Krouchelnitski, Research Associate
Nathan Lockwood, Graduate Student Researcher