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physics.chem-ph2025★ 1 cited
A Bottom-Up Field-Theoretic Framework via Hierarchical Coarse-Graining: Generalized Mode Theory
Jaehyeok Jin, Yining Han, Gregory A. Voth
Multiscale simulations facilitate the efficient exploration of large spatiotemporal scales in chemical and physical systems, yet particle-based simulations become prohibitively exp…
physics.chem-ph2017★ 19 cited
Quantum Mechanics / Coarse-Grained Molecular Mechanics (QM/CG-MM)
Anton V. Sinitskiy, Gregory A. Voth
Numerous molecular systems, including solutions, proteins, and composite materials, can be modeled using mixed-resolution representations, of which the quantum mechanics/molecular…
physics.chem-ph2016★ 22 cited
Improved Ab Initio Molecular Dynamics by Minimal Biasing with Experimental Data
Andrew D. White, Chris Knight, Glen M. Hocky +1
Accounting for electrons and nuclei simultaneously is a powerful capability of ab initio molecular dynamics (AIMD). However, AIMD is often unable to accurately reproduce properties…