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Seminars
Water-mediated interactions relevant to protein structure and function
Shekhar Garde
Department of Chemical & Biological Enginering
Rensselaer Polytechnic Institute
When: Thursday, October 27, 2005
Time: 2:30 PM to 3:30 PM
Where: 1064 Duncan Hall
Abstract:
Water plays a critical role in mediating many complex self-assembly phenomena in aqueous solutions, including protein folding, micelle and membrane formation, and molecular recognition. Specifically through its structuring around various solution species, water can induce attractive or repulsive interactions between them, depending on their chemistry (hydrophobic vs hydrophilic), shape, and size. Molecular-level understanding of such solvation phenomena requires approaches that treat water explicitly and not simply as a dielectric continuum. I will present results from statistical mechanical theory and molecular simulations that focus on pressure, temperature, and salt effects on water-mediated interactions. Our recent studies have focused on the length-scale dependence of these interactions as well. Knowledge of water-mediated interactions can be integrated to understand a variety of biophysical phenomena. For example, our studies of the pressure effects on hydrophobic interactions have led to a qualitative picture of the pressure denaturation of proteins consistent with experiments. These calculations together with results of complementary large-scale simulations of pressure effects on Staphyloccocal Nuclease explain many experimentally observed structural and thermodynamic features of pressure denaturation of proteins.
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