Incorporating H ADA M AC experiment into NMR Structure-based assignments

Abstract

Protein structure determination is crucial to understand a protein's function and to develop drugs against diseases. Nuclear Magnetic Resonance (NMR 1 ) spectroscopy is an experimental technique that allows one to study protein structure in solution. In NMR Structure-based assignment problem, the aim is to assign experimentally observed peaks to the specific nuclei of the target molecule by using a template protein and it is an important computational challenge. NVR-BIP is a tool that utilizes a scoring function based on NVR's [6, 7] framework and computes assignments for given NMR data. In this paper, we incorporate HADAMAC experiment-which helps predict an amino acid class for each peak-with NVR-BIP's scoring function. Experiments show that the new scoring function results in higher assignment accuracies compared to the previous approaches.

Incorporating Amino Acid Typing Into Nuclear Magnetic Resonance Protein Structure-Based Assignments

“…We simulate the HADAMAC experiment [18]. We assign each peak i to one of the seven classes according to the type of the residue j−1, where j is the residue that is to be assigned to peak i.…”