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Sponsored Artificial Intelligence: A Modern Approach, Global Edition Artificial Intelligence: A Modern Approach, Global Edition

Author

Peter Poliak

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Open access Aug 2026

Buffer Region Embedding for Hybrid Machine-Learned/Molecular-Mechanical Simulations in Complex Environments

The buffer region embedding strategy (BuRNN) is extended for hybrid machine-learned interaction potentials/molecular mechanics (MLIP/MM) simulations in complex environments and is established as a practical approach to perform MLIP/MM simulations in biomolecular systems.

M. Caspary, Radek Crha, Edgar Galicia-Andrés et al. · 0 citations

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