Computational Molecular Biophysics Laboratory

PI: Emilio Gallicchio

Latest News

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

Emilio Gallicchio receives tenure and promotion to Associate Professor — Aug 26, 2020

OpenEye COMP Outstanding Junior Faculty Award — Mar 24, 2020

More news ...

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)