Simulating Bead-Tethered Biomolecules: Force-Probe Coupled Steered Molecular Dynamics (fp-SMD) in Optical Tweezers Force Spectroscopy
This paper introduces fp-SMD to simulate single-molecule force spectroscopy data by aligning simulation timescales with experiments, revealing force-induced pathway switching in a host-guest complex.
bioRxiv · Oct 2, 2026 · PreprintBiophysics