MA’AT: a web-based application to calculate rotamer population distributions from NMR spin-coupling constants

Abstract

A hybrid experimental-computational method to determine conformational equilibria and dynamics of biomolecules in solution has been developed that employs redundant nuclear magnetic resonance (NMR) spin-spin coupling constants (J-couplings), density functional theory (DFT) and circular statistics. The method has been encoded into a simple, user-friendly web-based application. The mathematics that underpins the method, known as MA’AT analysis, will be presented, and key components of a computer program that incorporates this algorithm will be discussed.