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. Author manuscript; available in PMC: 2016 Jun 6.
Published in final edited form as: J Phys Chem B. 2015 Jun 10;119(25):8024–8036. doi: 10.1021/acs.jpcb.5b04647

Figure 6.

Figure 6

Relationship of calculated (hybrid-DFT) vs. experimental CQ of amino acid monohydrate clusters using a matching series of neutron (circle) and x-ray (triangle) crystalline structures. The red circle and diamond depict the neutron and x-ray structures of Gly-Gly.61,62