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Latest News
Latest News
Taste of Freedom with Alchemical Transfer (LinkedIn post) — March 20, 2026
Alchemical calculations reveal significant cosolvent effects on binding affinities — February 10, 2026
AToM-OpenMM is on Google Colab! — February 1, 2026
SBDD on-a-Laptop Workshop — January 29, 2026
Presenting the New Graduate Students Cohort — Aug 31, 2025
AToM-OpenMM for Macromolecular Binding! -- August 1, 2025
Congrats to Joe Wu, our latest PhD graduate! — December 5, 2024.
Congrats to Solmaz, our latest PhD graduate! — November 14, 2024.
Potential distribution theory of alchemical transfer preprint is public. — July 22, 2024.
Binding selectivity with AToM preprint is public. — February 12, 2024.
Sheenam's self-RBFE and ligand reorganization paper is out! — January 22, 2024.
The OpenMM 8 paper is out! — December 28, 2023.
Our ATM large-scale benchmarking paper with Psivant and Atommap is out! — December 26, 2023.
Sheenam's successful PhD defense! — November 16, 2023
Sheenam will defend on Thursday 11/16! — November 8, 2023
The first version of the AToM-OpenMM documentation is finally ready. — November 8, 2023
Main Research Activities
Main Research Activities
Protein conformational equilibria
Thermodynamics of protein-protein and protein-ligand binding
Statistical thermodynamics of protein folding and misfolding
Thermodynamics of solvation of biological macromolecules
Force field development and high resolution protein modeling
Modeling of hydrophobic solvation
Design of high performance computational chemistry algorithms
Parallel and distributed computing
The Interdisciplinary Computation & Modeling research Program for Undergraduate students (ICoMPUte)
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