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| About Maja Mihajlovic (City College of New York) |
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Maja Mihajlovic is a postdoctoral fellow in the research group of Prof. T. Lazaridis at the City College of New York, New York, USA. Her research interests are in computational biochemistry and biophysics. Her current research focuses on studying membrane proteins using molecular dynamics simulations. She received her B.S. in Chemical Engineering from the University of Belgrade, Serbia, and an M.S. and Ph. D. in Chemical Engineering from Polytechnic University, Brooklyn, USA.
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Calculations of pH-dependent Binding of Peptides to Biological Membranes
Maja Mihajlovic and Themis Lazaridis, Department of Chemistry, City College of New York/ CUNY, New York, NY 10031, USA
Biological processes, such as cell signaling, immune response and membrane trafficking, often involve pH-dependent binding of proteins to membranes. We recently developed a computational method for predicting absolute, pH-dependent membrane binding free energies. The binding free energy is calculated as a sum of a) the free energy cost of ionization state changes, b) the effective energy of transfer from solvent to the membrane, c) the translational/rotational entropy cost of binding, and d) an ideal entropy term which depends on the relative volume of the bound and free state and hence depends on lipid concentration. pKa values of acidic residues in solvent and on the membrane are determined using a combinatorial method. All energies required by the method are obtained from molecular dynamics trajectories on an implicit membrane (IMM1-GC). The method is tested on the helical peptide VEEKS, derived from the membrane-binding domain of phosphocholine cytidylyltransferase.
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