Conformation analysis with Epos: efficient perturbation of stability
Epos is an algorithm for efficient and complete conformation analysis of drug-like molecules. The idea is based on an iteration of HMC simulations on conformational ensembles, metastabilty analysis with successive PCCA and generation of new ensembles through perturbation of the identified metastable conformations. The result is a complete sampling of the accessible conformational space.
Further information is available in the detailed project description.
2001 - 2006