Molecular Docking with Implicit Ligand Theory in OpenMM
The development of fast and accurate algorithms for accurately calculating noncovalent
binding free energies remains an active and important area of research. The theoretical framework, implicit ligand theory, allows one to rigorously obtain binding free energies from docking-like calculations. During his visit, OpenMM 2012 Visiting Scholar David Minh used the OpenMM application layer to implement his implicit ligand theory. In this video, he describes his project in more detail, as well as his experiences as a visiting scholar.