Recent Announcements

  • A Novel Surface Area Algorithm for GPUs added to OpenMM After a year-long effort, we finally developed an efficient implementation of the Gaussian-based volume and surface area model for GPUs. The work, performed in collaboration with Peter Eastman ...
    Posted Jan 8, 2017, 9:30 AM by Emilio Gallicchio
  • Publication on binding free energy study of RNase H inhibitors Our collaboration with the group of Ryan Murelli here at Brooklyn College, and John A Beutler and Stuart F Le Grice at NCI, aimed at identifying  α-hydroxytropolones derivatives ...
    Posted Sep 18, 2016, 8:25 AM by Emilio Gallicchio
  • CUNY IRG Award! We are happy to announce that a team of CUNY investigators led by our laboratory and including Prof. Lauren Wickstrom (Borough of Manhattan Community College), Prof. Tom Kurtzman (Lehman College ...
    Posted Sep 7, 2016, 6:24 AM by Emilio Gallicchio
  • 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 Sep 24, 2016, 9:38 AM by Emilio Gallicchio
Showing posts 1 - 4 of 38. 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