TY - JOUR T1 - Two-Dimensional NMR Lineshape Analysis JF - bioRxiv DO - 10.1101/039735 SP - 039735 AU - Christopher Andrew Waudby AU - Andres Ramos AU - Lisa D. Cabrita AU - John Christodoulou Y1 - 2016/01/01 UR - http://biorxiv.org/content/early/2016/02/15/039735.abstract N2 - NMR titration experiments are a rich source of structural, mechanistic, thermodynamic and kinetic information on biomolecular interactions, which can be extracted through the quantitative analysis of resonance lineshapes. However, applications of such analyses are frequently limited by peak overlap inherent to complex biomolecular systems. Moreover, systematic errors may arise due to the analysis of two-dimensional data using theoretical frameworks developed for one-dimensional experiments. Here we introduce a more accurate and convenient method for the analysis of such data, based on the direct quantum mechanical simulation and fitting of entire two-dimensional experiments, which we implement in a new software tool, TITAN (TITration ANalysis). We expect the approach, which we demonstrate for a variety of protein-protein and protein-ligand interactions, to be particularly useful in providing information on multi-step or multi-component interactions. ER -