A theoretical investigation of the relative stability of hydrated glycine and methylcarbamic acid--from water clusters to interstellar ices.

@article{Kayi2012ATI,
  title={A theoretical investigation of the relative stability of hydrated glycine and methylcarbamic acid--from water clusters to interstellar ices.},
  author={H. Kayi and R. Kaiser and J. Head},
  journal={Physical chemistry chemical physics : PCCP},
  year={2012},
  volume={14 14},
  pages={
          4942-58
        }
}
We have theoretically investigated how the low-energy conformers of the neutral and the zwitterionic forms of glycine as well as methylcarbamic acid are stabilized by the presence water. The MP2/6-311++G(d,p) method was utilized to conduct calculations on glycine and methylcarbamic acid in both isolated clusters and in clusters embedded in the conductor-like polarizable continuum model (C-PCM), where the clusters explicitly contain between one and ten water molecules. The neutral forms of… Expand
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TLDR
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Amino acid conformational analysis is widely studied in the literature. However, information about the intramolecular interactions that govern their conformational preferences is scarce and it isExpand
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TLDR
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