Inferential protein structure determination and refinement using fast, electronic structure based backbone amide chemical shift predictions

TL;DR

This paper introduces a rapid, quantum chemistry-based method for predicting backbone amide proton chemical shifts in proteins, integrated into protein folding and refinement workflows.

Contribution

It presents a novel, fast computational approach for chemical shift prediction using quantum calculations, implemented in the Padawan program and applied to protein structure determination.

Findings

Enables de novo protein folding using chemical shift predictions

Improves protein structure refinement accuracy

Integrates quantum chemical calculations into protein modeling workflows

Abstract

This report covers the development of a new, fast method for calculating the backbone amide proton chemical shifts in proteins. Through quantum chemical calculations, structure-based forudsiglese the chemical shift for amidprotonen in protein has been parameterized. The parameters are then implemented in a computer program called Padawan. The program has since been implemented in protein folding program Phaistos, wherein the method andvendes to de novo folding of the protein structures and to refine the existing protein structures.