Computational Molecular Biophysics Laboratory
PI: Emilio Gallicchio
Latest News
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
The SAMPL9 overview paper with our ATM contribution is out. — November 8, 2023
AToM-OpenMM is used to study the binding of atropisomeric ligands to tubulin. — October 31, 2023
Sheenam's work on self-RBFEs and ATM+Metadynamics sampling. — October 22, 2023
OpenMM 8 paper and ATMForce. — October 4, 2023
NIH Grant Awarded! — September 24, 2023
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)
