A paper by Dr Vasily Oganesyan and co-workers has been selected as a Hot Article by Faraday Discussions.

A paper by Dr Vasily Oganesyan and co-workers (Faraday Discuss. 2011, 148, 283-298, DOI: 10.1039/C004855K) has been selected as a Hot Article by Faraday Discussions of the RSC in volume 148: Spectroscopy, Theory and Mechanism in Bioinorganic Chemistry.The paper reports the first successful simulation of motional EPR spectra of spin labelled metalloprotein directly and completely from Molecular Dynamics (MD) simulations in explicit solvent. The predicted spectra show excellent agreement with experiment. A new MD-EPR simulation methodology developed by Dr Oganesyan bridges the gap between theoretical modelling and EPR spectroscopy for complex partially disordered systems. It not only simplifies the interpretation and analysis of EPR spectra but also opens the possibility, for example, of ‘‘computer engineering’’ of spin-labelled proteins with desired properties prior to actual EPR experiment.This paper follows up on another recent publication in Chemistry - a European Journal (Volume 16, Issue 38, 11558–11562, 2010; DOI: 10.1002/chem.201001439) which reported the application of the new MD-EPR method to liquid crystals with doped spin probes. This research, led by Dr Vasily Oganesyan in collaboration with the group of Dr Andrew Cammidge in CHE and groups in Durham and Manchester, for the first time has predicted theoretically and confirm experimentally a nanosecond exchange dynamics between disordered and partially ordered metastable states at the narrow phase transition region of a nematic liquid crystal.