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Joel Ireta Microsolvation effects on the stability of polyalanine in extended and polyproline II conformation International Journal of Quantum Chemistry 112

Article first published online: 22 JUN 2012 | DOI: 10.1002/qua.24246

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Microsolvation of a polyalanine chain in fully extended structure and polyproline II conformation is studied using density functional theory. Infinitely long systems are investigated to form infinite networks of hydrogen bonds along the microsolvation shells. It is shown that the interplay between water-water and backbone- water H-bonds clearly stabilizes the polyproline II conformation over the extended on at low microsolvation stages. However, stabilization is abated at large microsolvation stages.

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