Brannigan Lab

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Monthly Archives: May 2018

Commencement Pictures

Commencement for the Rutgers-Camden graduate school was today! Kristen got her MS, Sruthi got her PhD, Grace got to congratulate them both, AND get pictures with the best Rutgers mascot, the Scarlet Raptor.

New paper on q-bio on calculations of binding affinities using alchemical free energy perturbation (updated May 2018)

[Update to Submission version May 2018: Substantial simplification of the theory/formalism sections for readability, improved incorporation of quadratic mixture model.]

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.