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Chemistry · L5 · Free-Energy Perturbation Alchemical Pathway

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How FEP calculates the relative binding free energy between two closely related ligands by alchemically transforming one into the other in both the bound and unbound thermodynamic states.

by @openstemUpdated Chemistry
Ligand A bound to proteinLigand B bound to proteinLigand A unbound in solventLigand B unbound in solventRelative binding free energy: Delta Delta G equals Delta G bound minus Delta G unboundCompare to experimental relative affinity, refine ligand seriesAlchemical transformation via intermediate lambda stepsAlchemical transformation via intermediate lambda stepsDelta G bound A to BDelta G unbound A to B

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