Recent Announcements

  • OpenEye COMP Outstanding Junior Faculty Award Formulation and Applications of an Alchemical Theory of Molecular Binding BindingBig thanks to the COMP section of the American Chemical Society and to OpenEye for selecting me as one ...
    Posted Mar 24, 2020, 8:36 AM by Emilio Gallicchio
  • Rajat Pal final PhD thesis defense! Congratulations to Rajat who successfully defended his Ph.D. thesis "Advanced Computational Methodologies to Study Binding Free Energies of Biomolecular Complexes" on Thursday 11/7/2019. 3 first-author publications ...
    Posted Nov 9, 2019, 8:25 AM by Emilio Gallicchio
  • Talk at the Structure-Based Drug Discovery Conference (SBDD2019) on Free Energy-Based Virtual Screening The talk, titled "Theory, Methods, and Software for Free Energy-Based Virtual Screening," was delivered on September 23, 2019 at the SBDD 2019 conference. It presents our recent efforts to ...
    Posted Oct 1, 2019, 3:48 AM by Emilio Gallicchio
  • Manuscript on Order/Disorder Transitions in Alchemical Binding Free Energy Calculations We completed the first draft of a work in which we discuss order/disorder phase transitions in alchemical calculations. In the manuscript, deposited in arXiv, we show that order/disorder ...
    Posted Jul 17, 2019, 5:39 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)