Computational Molecular Biophysics Laboratory

PI: Emilio Gallicchio

Latest News

Presentation at Ron Levy's Birthday Symposium (ACS National Meeting, Indianapolis) — March 27, 2023

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

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 Main Research Activities

The Interdisciplinary Computation & Modeling research Program for Undergraduate students (ICoMPUte)