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: https://openmm.org.
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