27 citations · 53 across the 7 of their papers we have counts for
7 papers
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…
Enhanced path sampling using subtrajectory Monte Carlo moves
Daniel T. Zhang, Enrico Riccardi, Titus S. van Erp
Path sampling allows the study of rare events like chemical reactions, nucleation and protein folding via a Monte Carlo (MC) exploration in path space. Instead of configuration poi…
Exchanging replicas with unequal cost, infinitely and permanently
Sander Roet, Daniel T. Zhang, Titus S. van Erp
We developed a replica exchange method that is effectively parallelizable even if the computational cost of the Monte Carlo moves in the parallel replicas are considerably differen…
A Data Science Approach to Understanding Residential Water Contamination in Flint
Alex Chojnacki, Chengyu Dai, Arya Farahi +5
When the residents of Flint learned that lead had contaminated their water system, the local government made water-testing kits available to them free of charge. The city governmen…
Data Science in Service of Performing Arts: Applying Machine Learning to Predicting Audience Preferences
Jacob Abernethy, Cyrus Anderson, Alex Chojnacki +8
Performing arts organizations aim to enrich their communities through the arts. To do this, they strive to match their performance offerings to the taste of those communities. Succ…