16 citations · 19 across the 5 of their papers we have counts for
5 papers
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…
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…
Generalized Path Reweighting and History-Dependent Free Energies
Titus S. van Erp, Daniel T. Zhang, Elias Wils +2
Transition interface sampling (TIS) and replica exchange TIS (RETIS) are powerful methods for computing rates of rare events inaccessible to straightforward molecular dynamics (MD)…
Path sampling challenges in large biomolecular systems: RETIS and REPPTIS for ABL-imatinib kinetics
Wouter Vervust, Daniel T. Zhang, Enrico Riccardi +2
Predicting the kinetics of drug-protein interactions is crucial for understanding drug efficacy, particularly in personalized medicine, where protein mutations can significantly al…
Role of mean free path in spatial phase correlation and nodal screening
B. A. van Tiggelen, D. Anache, A. Ghysels
We study the spatial correlation function of the phase and its derivative, and related, fluctuations of topological charge, in two and three dimensional random media described by G…