Automated Assignment of Backbone Resonances Using Residual Dipolar Couplings Acquired from a Protein with Known Structure

11/01/2019
by   P. Shealy, et al.
0

Resonance assignment is a critical first step in the investigation of protein structures using NMR spectroscopy. The development of assignment methods that require less experimental data is possible with prior knowledge of the macromolecular structure. Automated methods of performing the task of resonance assignment can significantly reduce the financial cost and time requirement for protein structure determination. Such methods can also be beneficial in validating a protein's solution state structure. Here we present a new approach to the assignment problem. Our approach uses only RDC data to assign backbone resonances. It provides simultaneous order tensor estimation and assignment. Our approach compares independent order tensor estimates to determine when the correct order tensor has been found. We demonstrate the algorithm's viability using simulated data from the protein domain 1A1Z.

READ FULL TEXT
POST COMMENT

Comments

There are no comments yet.

Authors

page 1

page 2

page 3

page 4

06/18/2015

Automated Assignment of Backbone NMR Data using Artificial Intelligence

Nuclear magnetic resonance (NMR) spectroscopy is a powerful method for t...
03/18/2021

Structure Calculation and Reconstruction of Discrete State Dynamics from Residual Dipolar Couplings using REDCRAFT

Residual Dipolar Couplings (RDCs) acquired by Nuclear Magnetic Resonance...
07/31/2018

Towards fully automated protein structure elucidation with NMR spectroscopy

Nuclear magnetic resonance (NMR) spectroscopy is one of the leading tech...
08/09/2020

NMR Assignment through Linear Programming

Nuclear Magnetic Resonance (NMR) Spectroscopy is the second most used te...
10/16/2020

SidechainNet: An All-Atom Protein Structure Dataset for Machine Learning

Despite recent advancements in deep learning methods for protein structu...
06/11/2019

iProStruct2D: Identifying protein structural classes by deep learning via 2D representations

In this paper we address the problem of protein classification starting ...
07/31/2020

Process of Efficiently Parallelizing a Protein Structure Determination Algorithm

Computational protein structure determination involves optimization in a...
This week in AI

Get the week's most popular data science and artificial intelligence research sent straight to your inbox every Saturday.