Recent Announcements

  • The 2015 OpenMM/AGBNP/BEDAM Mini-Summit We have recently visited Vijay Pande's lab at the SimTk Institute at Stanford University to brain storm on the porting of our BEDAM and AGBNP models to GPU's ...
    Posted Jul 19, 2015, 2:56 PM by Emilio Gallicchio
  • Flurry of Papers When it rains it pours! Three papers of ours have been just accepted for publication. Emilio Gallicchio, Junchao Xia, William F Flynn, Baofeng Zhang, Sade Samlalsingh, Ahmet Mentes, Ronald M ...
    Posted Jun 14, 2015, 8:28 PM by Emilio Gallicchio
  • Work on protein-peptide binding to appear in Protein Science A Unique Binding Mode of the Eukaryotic Translation Initiation Factor 4E for Guiding the Design of Novel Peptide InhibitorsDaniele Di Marino, Ilda D’Annessa, Holly Tancredi, Claudia Bagni, and ...
    Posted Jun 14, 2015, 8:17 PM by Emilio Gallicchio
  • AGBNP3 released The software implementation of the AGBNP3 implicit solvent model has been released on github. AGBNP3 is (mostly) an optimized version of the AGBNP2 model for many-core CPUs. See the ...
    Posted May 12, 2015, 6:56 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

Support from the National Science Foundation is gratefully acknowledged