• Computational Course I/2025
Summary: This one-semester course introduces molecular modeling and simulations with applications in biomedical sciences. It combines theoretical lectures with hands-on sessions where students will learn the steps to prepare a molecular dynamics (MD) simulations. The course takes a multidisciplinary approach, integrating physics, chemistry, and biophysics. It also includes modern visualization and analysis tools for PhD students from engineering and molecular backgrounds. Key topics include coarse-grained biomolecular simulations, drug binding, protein mutations, biomolecule stability, and single-molecule force spectroscopy simulations. The course is suitable for both theoretical and practical-oriented students.
Title: An introduction to molecular dynamics
simulation and docking studies for applications in biomedical sciences
Scientific discipline: Biomedical Engineering
Start: March 26 from 1.00pm-2.45pm
Project duration: 15 lectures (theoretical and practical)
1. Introduction to molecular visualization of proteins. Materials before the course
(download)
- (March 26, 2025)
(Slides).
2. Preparation of structures for molecular dynamics. Materials before the course
Download 1 |
Download 2
- (April 2, 2025).
(Slides).
3. Molecular dynamics (MD) simulations of ligand-protein complexes (Classical force fields)- (April 9, 2025).
(Slides).
