An investigation into structural changes due to deuteration

Perdeuteration of proteins is becoming more commonplace and the assumption is in general that deuteration does not affect protein structure. In this work, the effect of deuteration on structure is examined by data mining, largely of the Cambridge Structural Database but also of the Inorganic Crystal Structure Database, for deuterated and hydrogenated pairs of small-molecule structures analysed by neutron and X-ray crystallography. Differences between these small-molecule structures have been calculated and the results thus far follow the initial assumption. However, functional changes are known, e.g. D₂O is toxic to living systems but H₂O is not, kinetics change, small pH to pD changes occur, proteins stiffen in D₂O and ferroelectrics alter their properties.