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physics.chem-ph2024
Machine Learning Nonadiabatic Dynamics: Eliminating Phase Freedom of Nonadiabatic Couplings with the State-Intraction State-Averaged Spin-Restricted Ensemble-Referenced Kohn-Sham Approach
Sung Wook Moon, Soohaeng Yoo Willow, Tae Hyeon Park +2
Excited-state molecular dynamics (ESMD) simulations near conical intersections (CIs) pose significant challenges when using machine learning potentials (MLPs). Although MLPs have g…
physics.chem-ph2020
On the Polarization of Ligands by Proteins
Soohaeng Yoo Willow, Bing Xie, Jason Lawrence +2
Although ligand-binding sites in many proteins contain a high number density of charged side chains that can polarize small organic molecules and influence binding, the magnitude o…