We develop and maintain open-source tools to accelerate the study of rare molecular events
and enhance the analysis of simulation data.
CoWERA
A temporal-coherence-guided binless resampling algorithm designed for weighted-ensemble molecular dynamics. It prioritizes and propagates trajectories making consistent forward progress to accurately estimate rare-event kinetics.
Rare-Event Sampling
Weighted Ensemble
Kinetics
PathGennie
A direction-guided adaptive sampling framework that quickly generates viable transition pathways for rare events (such as ligand unbinding and protein folding) using ultrashort monitored trajectories.
A deep learning server that utilizes a Multi-Task Adaptive Network to rapidly predict ADMET and physicochemical properties directly from SMILES representations, bypassing slow, physics-based simulations.
Deep Learning
ADMET
Drug Discovery
SolOrder
A module to calculate various structural order parameters of water molecules to characterize their local environment and coordination.
Order Parameter
Water Structure
Analysis
Open Source
All our software tools are freely available. We continue to develop new methods for
enhanced sampling, free-energy estimation, phase identification, and drug discovery —
driven by the research questions we pursue. Visit our
GitHub page for
source code, documentation, and tutorials.