Tracking alignment from the moment of inertia tensor (TRAMITE) of biomolecules in neutral dilute liquid crystal solutions

Abstract

NMR residual dipolar couplings between couple of nuclei PQ, (1)D(PQ), measured on neutral dilute liquid crystal solutions, provide valuable long-range structural information of biomolecules. An accurate and simple method for the prediction of the alignment produced as consequence of sterical interactions between the solute and the bicelles is proposed called TRacking Alignment from Moment of Inertia TEnsor--TRAMITE. The method use the information encoded in the moment of inertia of the molecules to calculate the orientation tensor and predict the (1)D(PQ) values. Examples on proteins and oligosaccharides are presented which cover a wide range of sizes and shapes, along with a scheme for the application of the method to the analysis of flexible molecules.