Recent Announcements

  • Publication on SAMPL5 host-guest blinded challenge Our contribution to the SAMPL5 blinded challenge is now described in a paper to appear in the Journal of Computer Aided Molecular Design:Rajat Kumar Pal, Kamran Haider, Divya Kaur ...
    Posted Aug 24, 2016, 12:50 PM by Emilio Gallicchio
  • Review Paper on Computational Modeling of Protein-Peptide Interactions Denise Kilburg has recently completed a review paper summarizing the various methodologies in current use for the modeling of protein-peptide binding with examples of their applications:Denise Kilburg and ...
    Posted Aug 24, 2016, 12:48 PM by Emilio Gallicchio
  • Posters at ACS Sci-Mix The posters by Baofeng Zhang and Rajat Pal were selected for the prestigious interdisciplinary Sci-Mix event at the Fall ACS meeting in Philadelphia :Targeting viral receptors using binding free ...
    Posted Aug 24, 2016, 12:31 PM by Emilio Gallicchio
  • Presentation at the Vertex Free Energy Workshop This Free Energy Workshop has been held at Vertex's headquarters in Boston last May. It attracts the best practitioners in the area of free energy modeling for biological and ...
    Posted Jun 9, 2016, 12:04 PM by Emilio Gallicchio
Showing posts 1 - 4 of 35. 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

Support from the National Science Foundation is gratefully acknowledged