Neural Network Potential with Multiresolution Approach Enables Accurate Prediction of Reaction Free Energies in Solution
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DOI: 10.1021/jacs.4c17015
Abstract: We present the design and implementation of a novel neural network potential (NNP) and its combination with an electrostatic embedding scheme, commonly used within the context of hybrid quantum-mechanical/molecular-mechanical (QM/MM) simulations. Substitution of a computationally… read more here.
Keywords: network potential; free energies; potential multiresolution; approach ... See more keywords