TR&D 5

Computational Tools for Protein Complex Structure Prediction from MS Data — PI: Steffen Lindert

The first four TR&Ds are focused on developing novel and advanced MS and MS/MS based experimental tools that yield protein structural information through various combinations of SID, IM, and high-resolution mass spectrometry. TR&D 5 is focused on developing an automated procedure for generating structural restraints derived from gas-phase measurements, such as SID and IM, combined with one or both of the established solution methods HDX and covalent labeling, for improved protein structure prediction once appropriate tools are developed.

 

Aim 1

Protein complex prediction from covalent labeling and HDX
  • Implement quantitative covalent labeling and HDX exposure constraints into the Rosetta protein docking algorithm

Aim 2

Protein complex prediction from SID and IM data
  • Develop new Rosetta Docking scores that measure the agreement of complex models with the SID and IM MS data