Talk:2010 Workshop on Free Energy Methods in Drug Design
Talk schedule planning
Julien Michel, Yale University - 25 min
Talk titles and abstract
Julien Michel, Yale University
Water in binding free energy calculations
The binding of a ligand to a protein generally occurs in aqueous solution and water profoundly influences the nature and energetics of protein-ligand interactions. Computer models that simulate ligand binding must correctly capture the influence of water to represent protein-ligand interactions accurately.
I will present popular strategies to model water in the context of binding free energy calculations, ranging from simple implicit solvent models to detailed explicit solvent models. For each approach I will discuss strengths, pitfalls and possible solutions. I will conclude with an outline of the challenges that remain to be addressed to model solvation in ligand binding using free energy methods.