Chodera lab // Memorial Sloan Kettering Cancer Center

An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.

choderalab

A primer on software development best practices for computational chemistry

choderalab

A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

choderalab

Python implementation of the multistate Bennett acceptance ratio (MBAR)

choderalab

Experiments with expanded ensembles to explore chemical space

choderalab

Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196

choderalab

Modeling and Bayesian analysis of fluorescence and absorbance assays.

choderalab

A stripped-down set of just antechamber, sqm, and tleap.

choderalab

Change Point detection

choderalab

Automated omics-scale protein modeling and simulation setup.

choderalab