Published in
Royal Society of Chemistry, Physical Chemistry Chemical Physics, 26(19), p. 17094-17102, 2017
DOI: 10.1039/c7cp00187h
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WatAA: Atlas of Protein Hydration. Exploring synergies between data mining and ab initio calculations
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Abstract
Water molecules represent an integral part of proteins and a key determinant of protein structure, dynamics and function.