Computational Molecular Biophysics Laboratory
PI: Emilio Gallicchio
Latest News
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
Results of a large-scale benchmark test of AToM-OpenMM at Roivant Sciences. — August 16, 2023
SAMPL9 publication. — July 22, 2023
Accelera publishes the results of AToM-OpenMM benchmarks. — April 12, 2023
Presentation at Ron Levy's Birthday Symposium (ACS National Meeting, Indianapolis) — March 27, 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)
