Block 04 - Class 03: Study the S100B/Antibody interactions using Molecular Dynamics

2 Dezembro 2022, 14:00 • Miguel Machuqueiro

The basic concepts of MD simulations are introduced and the students should learn the workflow needed to perform MD simulations of protein systems: system setup, energy minimization, initialization of temperature and pressure, and finally, perform some common trajectory analyses. We studied the case of the S100B:nanobody complex and performed a more detailed interpretation of the results, including some strategies on how to plot them with rigor and scientific quality.