Full-atom molecular dynamics study of structure and stability of filament-like aggregates formed by silver mercaptide molecules

摘要

The process of the emergence of gel network in a cystein-silver solution is studied by full-atom molecular dynamics. It is shown that, because of the formation of donor-acceptor sulfur-silver bonds, clus-ters are formed by zwitterions and cations of silver mercaptide followed by the formation of filament-like aggregates. The analysis of formed molecular configurations demonstrates that filament-like aggregates are stabilized by virtue of the interaction between -NH~+_3 and -C(O)O- groups that belong to the particles of silver mercaptide comprising neighbor clusters. The absorption UV spectra of various aggregates formed from particles of silver mercaptide are investigated by the quantum-mechanical ZINDO/1 method.