Method development for simultaneous automatic assignment and structure determination in protein NMR

Rensselaer Polytechnic Institute, Troy NY

Investigators

Abstract

Protein NMR is a powerful tool for studying protein structure, dynamics and interactions at atomic resolution. However, currently it is time-consuming and laborious to obtain NMR resonance assignment and the NMR structure of a protein. Here we will leverage recent advances in Euclidean distance geometry to develop a method for simultaneous determination of resonance assignment and protein structure using only the NOESY spectra. We have two aims: 1. Method development and validation using synthetic data based on known protein structure; 2 Method development and validation using experimental NMR data.