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.
- N. Ilieva, P. Petkov, E. Lilkova, L. Litov, Probing the membrane-destruction potential of the newly identified peptide aspersin DK10 (DLTLNGLSPK), New biologically active natural peptides, glycopeptides, and proteins Annual Meeting of the National Research Programme “BioActiveMed” (10-13 May 2021, Panagyurishte, Bulgaria & hybrid) 1, (2021) 1
- N. Ilieva, P. Petkov, E. Lilkova, and L. Litov, Computational Study of Helix Aspersa Mucus Peptides in complex with a Model Bacterial Membrane, Large Scale Scientific Computations (LSSC’2021) (7-11 June 2021, Sozopol, Bulgaria & hybrid) 1, (2021) 50
- N. Ilieva, P. Petkov, E. Lilkova, L. Litov , Metadynamics approach to modelling peptide-membrane interactions – a proof-of-concept study, Application of Mathematics in Technical and Natural Sciences (AMiTaNS’21) (24-29 June 2021, Albena, Bulgaria & hybrid) 1, (2021) 1
- N. Ilieva, P. Petkov, E. Lilkova, and L. Litov , Enhanced sampling molecular modeling of peptide-membrane interactions: a case study, Mathematics of Life, MoL’2021 (13-16 September 2021, Hisarya, Bulgaria & online) 1, (2021) 1
- E. Lilkova, P. Petkov, R. Marinova, L. Litov, and N. Ilieva, Observation of charge-dependent membrane-destruction modes in AMP-membrane interactions, C5. International Workshop on Numerical and Symbolic Scientific Computing (20-23 September 2021, Sofia, Bulgaria & online) 1, (2021) 1