The development of computational frameworks that enable ligand residence times to be reliably estimated from simulations has lagged behind efforts focused on computing ligand binding affinities. I will describe on-going research in my group that centers on using scaled MD simulations to estimate ligand residence times. I will also highlight some of our early attempts to build predictive models that estimate ligand residence times directly from the 3D structure of protein-ligand complexes.

Estimating ligand residence times from simulations and from structure

254th National Meeting (2017)

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