Episode 2: Chris Oostenbrink & A neural network which evaluates „buffer regions“ for molecules

BuRNN: In this episode Prof. Chris Ooostenbrink explains how a neural network approach can help to bridge quantum mechanic and molecular mechanic simulations. Both are necessary to understand molecules better. The costly quantum mechanic calculations need to be used for an interesting core part, the molecular mechanics for the outer shell … with a buffer region both can be stitched better together. What does an iron atom, spectroscopy or a „Mozartkugel“ have to do with this? Have a listen 🙂

Link to the paper: https://doi.org/10.1021/acs.jpclett.2c00654

The Journal of Physical Chemistry Letters: BuRNN: Buffer Region Neural Network Approach for Polarizable-Embedding Neural Network/Molecular Mechanics Simulations

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