Recent Announcements

  • 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
  • Talk at the Spring ACS Meeting on Overcoming Order/Disorder Transitions during Alchemical Transformations The talk (see slides below) is a contribution to an exciting symposium on conformational sampling organized by Pratyush Tiwari, Ao Ma, and Wei Yang. It presents research that shows that ...
    Posted Apr 3, 2019, 10:39 AM by Emilio Gallicchio
  • Excellent poster of Rajat Pal at the Spring ACS meeting Rajat illustrating his poster "Non-equilibrium Alchemical Molecular Dynamics Formulations to Study Molecular Binding"
    Posted Apr 3, 2019, 9:55 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)