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Identifying and Overcoming the Sampling Challenges in Relative Binding Free Energy Calculations of a Model Protein:Protein Complex
/Zhang I, Rufa DA, Pulido I, Henry MM, Rosen LE, Hauser K, Singh S, Chodera JD
Journal of Chemical Theory and Computation 19:4863, 2023
We assess what is required for alchemical free energy calculations to be able to make high-quality predictions of the impact of interfacial mutations on protein-protein binding.
MEN1 mutations mediate clinical resistance to menin inhibition
/Perner F, Stein EM, Wenge DV, Singh S, Kim J, Apazidis A, Rahnamoun H, Anand D, Marinaccio C, Hatton C, Wen Y, Stone RM, Schaller D, Mowla S, Xiao W, Gamlen HA, Stonestrom AJ, Persaud S, Ener E, Cutler JA, Doench JG, McGeehan GM, Volkamer A, Chodera JD, Nowak RP, Fischer ES, Levine RL, Armstrong SA, Cai SF
Nature 615:913, 2023 [DOI]
We describe how mutants that confer therapeutic resistance to menin inhibition impact small molecule binding but not interactions with the natural ligand MLL1.