Difference between revisions of "Talk:2010 Workshop on Free Energy Methods in Drug Design"
John Chodera (talk | contribs) (New page: = Talk schedule planning = Julien Michel, Yale University - 25 min = Talk titles and abstract = ---- '''Julien Michel, Yale University''' ''Water in binding free energy calculations''...) |
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+ | William Jorgensen (Yale) - ''Successes and Challenges for FEP-Guided Optimization of Enzyme Inhibitors'' | ||
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+ | == 10 minutes == | ||
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+ | Julien Michel (Yale) - ''Water in binding free energy calculations'' | ||
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= Talk titles and abstract = | = Talk titles and abstract = | ||
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+ | '''William Jorgensen, Yale University''' | ||
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+ | ''Successes and Challenges for FEP-Guided Optimization of Enzyme Inhibitors'' | ||
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Revision as of 14:43, 11 February 2010
Talk schedule planning
25 minutes
William Jorgensen (Yale) - Successes and Challenges for FEP-Guided Optimization of Enzyme Inhibitors
10 minutes
Julien Michel (Yale) - Water in binding free energy calculations
Talk titles and abstract
William Jorgensen, Yale University
Successes and Challenges for FEP-Guided Optimization of Enzyme Inhibitors
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.