Compound Energy Minimization with OpenMM

The Boltzmann Maps web app now employs GPU-accelerated OpenMM software for compound energy minimization in the context of a protein. The reported energies include van der Waals and electrostatic energies between compound and protein, as well as the change of a compound’s internal energies between the unbound and bound configurations (stress). These energy reports are a key metric for evaluating and comparing compounds and modifications. OpenMM integration allows Boltzmann Maps to provide this data with improved quality and speed.

OpenMM is an open-source toolkit for molecular simulation. It is highly flexible with its custom functions and has high performance, especially on recent GPUs. More information can be found at:

Continue reading Compound Energy Minimization with OpenMM