Recent Announcements

  • Sci-Mix at Fall ACS Meeting in Boston Rajat Pal explains his recent work on the D3 Dopamine Receptor at the Fall ACS Meeting in Boston. His poster has been selected for the Sci-Mix event. Congratulations!   
    Posted Aug 27, 2018, 3:09 PM by Rajat Kumar Pal
  • Poster on Analytic Model for Molecular Binding at the Fall ACS Meeting in Boston Emilio Gallicchio presented a model to extract physical parameters from alchemical binding free energy profiles at the COMP poster session at the Fall ACS Meeting in Boston.    
    Posted Aug 27, 2018, 2:48 PM by Emilio Gallicchio
  • Announcing ICoMPUte! The Interdisciplinary Computation & Modeling research Program for Undergraduate students (ICoMPUte) will start in September of 2018. It seeks to promote molecular modeling as a research tool in Chemistry and related ...
    Posted Jun 16, 2018, 3:40 PM by Emilio Gallicchio
  • NSF CAREER Award!  Very exciting news! The Gallicchio's lab will be supported for the next 5 years by a generous CAREER grant from the National Science Foundation for the project: Theory, Models ...
    Posted May 9, 2018, 9:16 AM by Emilio Gallicchio
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 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)