Recent Announcements

  • 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. We show that order/disorder transitions cause sampling bottlenecks and slow ...
    Posted Jul 15, 2019, 3:59 PM 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
  • Introducing Alchemical Models to Students at Pace University It was great to visit Prof. Nanjie Deng at Pace University. I enjoyed giving a guest lecture to his students introducing alchemical simulations. The slides of my lecture are below
    Posted Apr 3, 2019, 9:49 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)