Workshop in the MIDST of Exploring Molecular Transition Pathways Using Transition Path Sampling
Sabanci University - Altunizade Campus, Istanbul, Turkey
Date: November 27, 2026
Many molecular processes of interest, including conformational changes, molecular association, folding, and transport, occur too rarely to be observed efficiently with conventional molecular dynamics simulations. Transition Path Sampling (TPS) provides a powerful way to study these events by focusing directly on the ensemble of trajectories that connect metastable states.
This workshop will introduce the key concepts behind TPS, including transition paths, path ensembles, shooting moves, reaction coordinates, and committor analysis. In the hands-on session, participants will apply these ideas to a model molecular system, generate and analyze reactive trajectories, and explore how transition-state configurations and molecular mechanisms can be identified from trajectory ensembles.
By combining theory with practical exercises, the workshop will provide participants with a foundation for applying trajectory-based rare-event sampling to molecular simulation problems.
Level: Basic familiarity with molecular dynamics and working in Linux environment is recommended. Prior experience with coarse-grained simulations is not required.
