In silico investigation of molecular mechanisms of antiviral and antimicrobial activity
Kierownik projektu: Adam Liwo
- Nevena Ilieva
Data otwarcia: 2021-02-01
As next, we envisage a series of simulations aiming at understanding the biological activity of a natural substance – the Helix aspersa mucus. The identification of the active components in this multicomponent substance is necessary to develop alternative therapies against multi-resistant bacterial strains. In order to study the mechanism of action of certain newly isolated antimicrobial peptides we shall perform simulations of peptide-membrane interactions for selected representative AMPs.
We shall keep (mainly) to all-atom approach, but where suitable, we shall use both all-atom and coarse-grain approaches. The investigated systems range from several hundred thousand to a million atoms and require significant computational resources.