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Surface structures of oligoglycines: A molecular dynamics simulation |
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| Authors: | O. A. Gus’kova P. G. Khalatur A. R. Khokhlov A. A. Chinarev S. V. Tsygankova N. V. Bovin |
| Affiliation: | 1.Nesmeyanov Institute of Organoelement Compounds,Russian Academy of Sciences,Moscow,Russia;2.A. Einstein Allee,Ulm University,Ulm,Germany;3.Tver State University,Tver,Russia;4.Moscow State University,Moscow,Russia;5.Shemyakin-Ovchinnikov Institute of Bioorganic Chemistry,Russian Academy of Sciences,Moscow,Russia |
| Abstract: | An atomistic molecular dynamics (MD) simulation of the adsorption of biantennary oligoglycine [H-Gly4-NH(CH2)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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