A Theoretical Study on Trehalose + Water Mixtures for Dry Preservation Purposes

Abstract

The properties of trehalose + water mixtures are studied as a function of mixture composition and temperature using molecular dynamics simulations. As trehalose disaccharide has been proposed for dry preservation purposes, the objective of this work is to analyse the nanoscopic properties of the considered mixtures, in terms of aggregation, clustering, interactions energies, and local dynamics, and their relationships with hydrogen bonding. The reported results allow a detailed characterization of hydrogen bonding and its evolution with mixture composition and thus inferring the effects of trehalose on water structuring providing results to justify the mechanisms of trehalose acting as preservation agent.

The explicit role of electron exchange in the hydrogen bonded molecular complexes

“…Intermolecular hydrogen bonds (H‐bonds) are of paramount importance in supramolecular chemistry, 1,2 crystal engineering 3 and biochemistry 4 . These noncovalent interactions have been intensively studied by various theoretical and experimental techniques 5–8 : ab initio calculations, 9,10 molecular dynamic modeling, 11 quantum mechanics/molecular mechanics calculations, 12 NMR and IR spectroscopy, 13–15 X‐Ray and neutron diffraction 16–18 and thermochemical experiments 19 . Among theoretical approaches, the electron density 7,20–23 and energy decomposition analyses 7,24 are gaining considerable popularity in the studies of H‐bonds in the isolated state, 25,26 solution 27 and solid state 28,29 .…”

Dehydrogenation versus deprotonation of disaccharide molecules in vacuum: a thorough theoretical investigation

“…Trying to extract the relevant information solely from experiment is very difficult, especially since the missing atom in question is a hydrogen atom. To address these questions, theoretical analyses are required [13][14][15].…”