8th Users' Conference of IT4Innovations

Session

Keynote II

4 Nov 2024, 16:50

atrium (IT4Innovations)

231. StreaMD: high-throughput automated molecular dynamics simulations tool

Aleksandra Ivanova

04/11/2024, 16:50

Users' talks

Keynote

Molecular dynamics (MD) simulations and binding free energy calculations are critical techniques in computational chemistry and molecular biology. This study presents the implementation of an advanced tool designed to fully automate system preparation, start or extend MD simulations, perform trajectory analysis, and compute binding free energies (using gmx_MMPBSA), along with detailed...