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Mihaly Mezei

  • ASSOCIATE PROFESSOR Structural and Chemical Biology
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  • Ph.D., Etvs Lornd University

  • New York University


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Specific Clinical/Research Interest:
Computer simulation of aqueous systems; methodology and biomolecular applications

Summary of Research Studies:
Research in my laboratory centers on developing computational techniques for the modeling and understanding of complex molecular systems such as proteins and nucleic acids in their aqueous environments. The methods developed are applied to problems of interest in structural biology. Methodological developments focus on novel techniques to calculate free energy from computer simulations, on extending the range of applicability of grand-canonical ensemble simulations, on enhancing Monte Carlo sampling algorithms and on developing novel approaches to the analysis and visualization of macromolecular structures and computer simulation results. These techniques are applied to the calculation of the solvent contribution to conformational free energy differences between various conformation of polypeptides, drug candidates; probing ionic solvation; modeling lipid bilayers. In addition, ligand-protein interactions are studied by docking tecniques and by molecular dynamics. Recent work showed that grand-canonical ensemble simulations can be used to predict sites for derivatizing a ligand in order to enhance its binding affinity.


Jin YJ, Cai CY, Mezei M, Ohlmeyer M, Sanchez R, Burakoff SJ. Identification of a novel binding site between HIV type 1 Nef C-terminal flexible loop and AP2 required for Nef-mediated CD4 downregulation. AIDS research and human retroviruses 2013 Apr; 29(4).

Dixit SB, Mezei M, Beveridge DL. Studies of base pair sequence effects on DNA solvation based on all-atom molecular dynamics simulations. Journal of biosciences 2012 Jul; 37(3).

Cui M, Mezei M, Osman R. Prediction of protein loop structures using a local move Monte Carlo approach and a grid-based force field. Protein Eng. Des. Sel 2008; 21: 729-735.

Pan C, Mezei M, Mujtaba S, Muller M, Zeng L, Li J, Wang Z, Zhou MM. Structure-guided optimization of small molecules inhibiting human immunodeficiency virus 1 tat association with the human coactivator p300/CREB binding protein-associated factor. J. Med. Chem 2007; 50: 2285-2288.

Speidel JA, Banfelder JR, Mezei M. Automatic Control of Solvent Density in Grand Canonical Ensemble Monte Carlo Simulations. J. Chem. Theory and Comp 2006; 2: 1429-1434.

Mezei M, Filizola M. TRAJELIX: A computational tool for the geometric characterization of protein helices during molecular dynamics simulations. J. Computer-Aided Molecular Design 2006; 20: 97-107.

Mezei M, Fleming PJ, Srinivasan R, Rose GD. The solvation free energy of the peptide backbone is conformation-dependent. Proteins 2004; 55: 502-507.

Mezei M. A novel fingerprint for the characterization of protein folds. Prot. Engng 2003; 16: 713-715.

Mezei M. A new method for mapping macromolecular topography. J. Mol. Graph. Model 2003; 21: 463-472.

Industry Relationships

Physicians and scientists on the faculty of the Icahn School of Medicine at Mount Sinai often interact with pharmaceutical, device and biotechnology companies to improve patient care, develop new therapies and achieve scientific breakthroughs. In order to promote an ethical and transparent environment for conducting research, providing clinical care and teaching, Mount Sinai requires that salaried faculty inform the School of their relationships with such companies.

Dr. Mezei has not yet completed reporting of Industry relationships.

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Icahn Medical Institute Floor 16 Room 75A
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New York, NY 10029

Tel: 212-659-5475


Icahn Medical Institute Floor 16 Room 75A
1425 Madison Avenue
New York, NY 10029