2 papers
physics.chem-ph2026
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)…
physics.bio-ph2025
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…