82 citations · 182 across the 6 of their papers we have counts for
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physics.chem-ph2026★ 1 cited
Quantum-Accurate Vibrational and Conformational Dynamics from Small Molecules to Proteins with Machine-Learned Force Fields
Sergio Suárez-Dou, Miguel Gallegos, Kyunghoon Han +3
Biomolecular thermodynamics and spectroscopy depend on relative conformer energies, local curvatures, and collective dipole fluctuations on the potential-energy surface. Convention…
physics.chem-ph2022★ 6 cited
Quantum Machine Learning Corrects Classical Force Fields: Stretching DNA Base Pairs in Explicit Solvent
Joshua T. Berryman, Amirhossein Taghavi, Florian Mazur +1
In order to improve the accuracy of molecular dynamics simulations, classical force fields are supplemented with a kernel-based machine learning method trained on quantum-mechanica…