At the Center for Environmental Intelligence (CEI – VinUni), the Training Course Binding Free Energy Calculation for Bio Chemistry was held in three days and convened more than 50 graduated students, master students, PhD candidates from Hanoi University of Pharmacy (HUP), Hanoi University of Science and Technology (HUST), Hanoi University of Science (HUS), and several other academic institutions.

The course primarily focused on how to conduct and to obtain reliable data in the Steered Molecular Dynamics (SMD) simulations, a technique that applies controlled forces to accelerate the time – dependent evolution of a biomolecular system. Acting similarly to the Atomic Force Microscope (AFM), SMD allows researchers to continuously observe the binding or unbinding process, and to contruct the free energy profiles that are often costs lots of time.

The training program combined theoretical lectures with hands-on computational practice, allowing participants to directly apply the concepts learned in class. Students were guided through the complete workflow of molecular simulation system preparation, including step-by-step instructions on simulating a single protein, setting up a protein–ligand complex, and performing umbrella sampling simulations. Participants also learned how to calculate the Potential of Mean Force (PMF) and apply analytical techniques to interpret PMF curves, which are essential for estimating binding free energies.

In addition to the hands-on training, the course also included several theoretical sessions designed to provide a solid scientific foundation for the practical simulations performed by participants. These lectures explained the underlying principles behind the computational workflows used during the training, helping students understand not only how to run simulations but also why each step is necessary.

A distinctive highlight of the program was the opportunity for participants to access a High-Performance Computing (HPC) system for one month after the course, enabling them to continue practicing and testing their own molecular simulation models beyond the training period. The last is the course also aims to inspire scientific thinking and innovative creativity to learners and prospective researchers.

Overall, the course provided an engaging and valuable learning platform where students and researchers could acquire both fundamental knowledge and practical skills in molecular simulation, contributing to the growing development of computational biochemistry research in Vietnam.