Dr. Noelia Faginas Lago, Università degli Studi di Perugia
18-30 June 2024
18 h, 3 CFU
This course treats advanced molecular dynamics (MD) methodology for classical simulations in order to design, development and molecular dynamics of RNA aptamers for Sars-Cov-2 M-Pro. MD simulations provide atomistically detailed information on structural and dynamic quantities, but often at a high computational cost. This course introduces to programming and numerical methods that are useful to solve problems in chemistry. Classical molecular dynamics simulations are performed using the public domain software Dl_POLY