Projects

A new approach to modern collaborative biomolecular force field development based on open source software, open science, and high-quality curated open datasets.

We are developing new methods and tools to calculate the binding free energy of host-guest and protein-ligand systems, with an eye towards drug discovery and supramolecular chemistry.

Protein-ligand benchmarks

Harnessing protein-ligand binding affinity data in BindingDB to develop benchmarks for method validation.

We are interested in quantifying the performance of molecular motors and how to design motors on the nanoscale for specific properties: speed, torque, gearing, ability to perform work, or other tasks.

Recent & Upcoming Talks

Binding free energy calculations using the attach-pull-release method

Benchmarking emerging force fields with binding thermodynamics calculations

Recent Publications

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Designing ligands that bind their target with high affinity and specificity is a key step in small-molecule drug discovery. Yet …

Open, collaborative research is a powerful paradigm that can immensely strengthen the scientific process by integrating broad and …

Contact

  • Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, 9500 Gilman Drive, MC 0736, La Jolla, CA 92093
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