Recent Announcements

  • 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
  • New Paper on an Analytic Model of Alchemical Molecular Binding Our work on an analytic model of alchemical molecular binding has been published in the Journal of Chemical Theory and Computation!The main idea of the model is that the ...
    Posted Nov 12, 2018, 9:45 PM by Emilio Gallicchio
Showing posts 1 - 4 of 55. View more »

 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)