Theoretical seminar | 03 March 2021

Many processes in the material and biological science are still far not accessible to rigorous quantum-mechanical computational approaches due to their complexity. For these tasks methods that are based on empirical classical potentials such as Molecular Dynamics (MD) are successfully utilized. In this talk I will discuss our recent results on MD studies of various biological and nanomaterial systems. I will start with discussing antimicrobial peptide interactions with lipid bilayers and ion coordination in ion-channel proteins. I will also overview effective MD approaches to study terahertz molecular vibrations and substrate effects on phonon spectra of supported graphene.