Surface structures of oligoglycines: A molecular dynamics simulation

OA Gus'kova and PG Khalatur and AR Khokhlov and AA Chinarev and SV Tsygankova and NV Bovin, RUSSIAN JOURNAL OF BIOORGANIC CHEMISTRY, 36, 574-580 (2010).

DOI: 10.1134/S1068162010050043

An atomistic molecular dynamics (MD) simulation of the adsorption of biantennary oligoglycine H-Gly(4)-NH(CH(2))(5)(2) onto a graphite and mica surface is described. The structure of the resultant adsorption layers is analyzed. The secondary structure motifs of peptide blocks are studied by the STRIDE (structural identification) and DSSP (dictionary of the secondary structure of proteins) methods. The results of the study confirm the possibility of forming a polyglycine-II (PGII) structure in the monolayers of biantennary oligoglycines (BAOG) on a graphite surface previously supposed from the data of atomic force microscopy.

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