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Chang-Liang Sun, Xiao-Nan Jiang and Chang-Sheng Wang Cooperative enhancement of water binding to antiparallel β-sheet models: Analysis by ab initio calculations International Journal of Quantum Chemistry 113

Article first published online: 10 OCT 2012 | DOI: 10.1002/qua.24340

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Understanding the peptide–water hydrogen bond interaction is central to biological science, given the fundamental role of water in the dynamics and function of proteins. The cooperative enhancement of water binding to antiparallel β-sheet models can be studied by means of quantum chemical calculations. The average hydrogen-bonding length and the perturbation energies are also found to be affected by the number of water molecules.

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