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Home » Uncategorized » New paper on q-bio on calculations of binding affinities using alchemical free energy perturbation

New paper on q-bio on calculations of binding affinities using alchemical free energy perturbation

Alchemical free energy perturbation is a rigorous technique the lab uses frequently for measuring ligand binding affinities.  This new paper has an updated and simplified approach that we’ve developed over many years – motivated by challenges in measuring and interpreting binding affinities for membrane proteins.  This approach even works for non-dilute reference state or a complex, phase-separated bulk! We’ve also included calculation of cholesterol affinities for 3 different GPCRs as a sample application.
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