We applied weighted ensemble enhanced molecular dynamics techniques to enhance sampling of the conformational space of small biomolecules. These simulations yield the lowest energy conformations as well as the potential mean force faster than traditionally used umbrella sampling methods. The approach also has the advantage that it does not require applying a biasing force along a particular reaction coordinate, and can more easily cope with systems of high dimensionality. Here we present the most recent results from our weighted ensemble studies. We will also discuss the potential applicability of the weighted ensemble molecular dynamics techniques to conformational changes and ligand binding to biomacromolecules.

Applications of weighted ensemble molecular dynamics to free energy landscapes

245th National Meeting (2013)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.