Preprint
Jul 2026
Hyperspatial Sampling: Circumventing Free-Energy Barriers via Replica Exchange with Extra Dimensions
HS-REX achieves enhanced conformational sampling of not only the slow backbone dihedral angles, but also both chiral configurations of the molecule, which are sterically inaccessible to standard sampling in three dimensions, demonstrating enhanced ergodic sampling over conventional temperature replica exchange.
Henrik Christiansen, Matheus Ferraz, Takashi Maruyama et al.
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