Chemistry and Materials Science Seminar: Solvation Thermodynamics of Peptides in Mixed Osmolytic Solutions
Chemistry and Materials Science Seminar
Solvation Thermodynamics of Peptides in Mixed Osmolytic Solutions
Pritam Ganguly, PhD
Associate Professor
School of Chemistry and Materials Science
Rochester Institute of Technology
Event Details: In this talk, I will discuss how solvation thermodynamics governs the behavior of biomolecules in mixed osmolyte environments, focusing on urea and trimethylamine N-oxide (TMAO), two small organic molecules central to osmoadaptation in marine organisms and known to have opposing effects on protein stability. I will begin with an overview of the Kirkwood–Buff formalism, a theoretical framework that connects molecular-level correlations in solution to macroscopic thermodynamic observables. I will then show how this framework enables the development of more robust and thermodynamically accurate atomistic force fields for molecular dynamics simulations of complex biomolecular solutions. Finally, I will demonstrate how these refined force fields improve predictions of peptide conformations. Together, these studies clarify how TMAO counteracts urea-induced destabilization of proteins and highlight the importance of subtle balances among solute–solvent and solvent–solvent interactions in determining biomolecular stability.
Intended Audience: All are Welcome!
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