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physics.comp-ph2026
Collaborate to decorrelate in path space: Hamiltonian replica exchange transition interface sampling (HRETIS)
Sina Safaei, Parham Rezaee, An Ghysels
We present Hamiltonian Replica Exchange Transition Interface Sampling (HRETIS), a path sampling framework designed to efficiently sample rare events in systems with complex potenti…
physics.comp-ph2026
Estimating Full Path Lengths and Kinetics from Partial Path Transition Interface Sampling Simulations
Wouter Vervust, Elias Wils, Sina Safaei +2
Assessing the time scale of biological processes using molecular dynamics (MD) simulations with sufficient statistical accuracy is a challenging task, as processes are often rare a…