Recent Announcements

  • 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
  • Amédée Des Georges talk on cryoEM-based investigation of protein conformational changes Amédée Des Georges (City College & ASRC of CUNY) is visiting the Department of Chemistry at Brooklyn College to talk about the latest cryo-EM and image reconstruction technologies to study ...
    Posted Oct 9, 2018, 8:01 AM by Emilio Gallicchio
  • Sci-Mix at Fall ACS Meeting in Boston Rajat Pal explains his recent work on the D3 Dopamine Receptor at the Fall ACS Meeting in Boston. His poster has been selected for the Sci-Mix event. Congratulations!   
    Posted Aug 27, 2018, 3:09 PM by Rajat Kumar Pal
  • Poster on Analytic Model for Molecular Binding at the Fall ACS Meeting in Boston Emilio Gallicchio presented a model to extract physical parameters from alchemical binding free energy profiles at the COMP poster session at the Fall ACS Meeting in Boston.    
    Posted Aug 27, 2018, 2:48 PM 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)