Estimating ligand residence times from simulations and from structure

Aaron Frank, Indrajit Deb

Research output: Contribution to conferencePaperpeer-review


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.
Original languageEnglish
Publication statusPublished - 20 Aug 2017
Event254th ACS National Meeting & Exposition - Room 154A, Walter E. Washington Convention Center, United States
Duration: 20 Aug 201724 Aug 2017
Conference number: 254'%20254th%20National%20Meeting%20%26%20Exposition,chemistry%20plays%20a%20central%20role.


Conference254th ACS National Meeting & Exposition
Country/TerritoryUnited States
Internet address


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