Computational Molecular Biophysics Laboratory
PI: Emilio Gallicchio
Latest News
Acellera tests AToM-OpenMM — March 22, 2023
Manuscript on SAMPL9 bCD host-guest binding free energy prediction challenge — February 22, 2023
A First draft of AToM-OpenMM Documentation Pages — February 19, 2023
A Computational Analysis of the Sequence-Dependence of Protein-Peptide Binding Energies — February 16, 2023
Our SAMPL8 study with parallel methods ATM and PMF was published. — January 2022
New ATM development for calculating relative binding free energies with scaffold-hopping transformations is published! — January 2022
First open-source academic software for conducting scaffold-hopping-like free energy calculations? It's ATM! — August 2021
The new ATM ranked 2nd in the recent SAMPL8 challenge! — July 2021
We present a deep dive into the implementation of our novel Alchemical Transfer Method (ATM), with validation on the rigorous SAMPL6 benchmark — March 5, 2021
Our study on Hydration Free Energy Estimation gets published and featured on the JCP homepage!
Our new method, ATM, is a contender in the SAMPL8 challenge! More about ATM here. — Feb 22, 2021
A Big Welcome to the New Graduate Students Cohort — Aug 26, 2020
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)
