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Molecular dynamics simulations of small glycine-(H$$_{2}$$O)$$_{it n}$$ ($$n$$=2-7) clusters on semiempirical PM6 potential energy surfaces

Takayanagi, Toshiyuki*; Yoshikawa, Takehiro*; Kakizaki, Akira*; Shiga, Motoyuki; Tachikawa, Masanori*

Molecular dynamics simulations based on semiempirical PM6 method was carried out to study statistical structures of glycine-water clusters. We found that zwitterionic form is more stable than neutral form as the cluster size increases. The difference in water solvation structures around the neutral or zwitterionic glycine form is also discussed.

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