The Wobble model : an intuitive approach to reconstructing arrival time distributions
Abstract
For complex energy surfaces, partial path sampling (REPPTIS) is often more efficient compared to regular replica exchange transition interface sampling (RETIS). Unfortunately, some useful information like the arrival time distribution is lost when the sample space is divided. We are working on a method to recover the full arrival time distribution from partial paths. With the Wobble Model, we show that this is in principle possible.
Fields of Study & Subjects
Advanced Physical and Chemical Molecular Interactions
Protein Structure and Dynamics
Theoretical and Computational Physics
Publication details
- Journal / source
- Ghent University Academic Bibliography (Ghent University)
- Publication date
- 1 January 2026
- Language
- EN