A machine-learning force field that takes the surrounding electrostatic potential as input reproduces QM/MM-quality peptide dynamics and transfers across water and protein environments.
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2025 1verdicts
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NepoIP/MM: Towards Accurate Biomolecular Simulation with a Machine Learning/Molecular Mechanics Model Incorporating Polarization Effects
A machine-learning force field that takes the surrounding electrostatic potential as input reproduces QM/MM-quality peptide dynamics and transfers across water and protein environments.