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...Phys. | volume = 125 | pages = 084902 | year = 2006 | first author = D. L. Mobley | doi = 10.1063/1.2221683 }}

...binding and small molecule solvation. See [http://www.mobleylab.org David Mobley's group page.]

David Mobley: SAMPL4 challenges have been dataset driven. Always a hydration component, David Mobley: This is really a community question, but similar to what Robert Abel sugge

.../wiki/index.php?title=Free_Energy:_Tutorial same tutorial written by David Mobley] that I found extremely useful. Due to a substantial number of code changes

Mobley: Another key factor is not giving people enough rope to hang themsleves if Mobley: Three categories:

* David Mobley, University of New Orleans [mailto:dlmobley@uno.edu email] David Mobley (University of New Orleans), moderator

* Full days Monday, Tuesday, and Wednesday (contact D. Mobley if you are a presenter and will not be present for the whole meeting) * David Mobley, University of New Orleans [mailto:dlmobley@uno.edu email]

Discussion leaders: Vijay Pande and David Case Mobley: Our approach has just been to try to get the right answer for the forcefie

* David Mobley, University of California at Irvine (dmobley@uci.edu) ...vating Free Energy Methods in Real World Drug Design''' moderated by David Mobley

* David Mobley, University of California-Irvine [mailto:dmobley@uci.edu email] | 10:20-10:50|| David Minh - “[[Media:Protein-Ligand_Binding_Free_Energies_for_the_Masses.pdf|I

* '''David L. Dotson*''' ''Datryllic LLC'': alchemiscale: a high-throughput alchemical | ''David Huggins''

* 4:30-5:00 David Ryan Koes, U. of Pittsburgh: "Docking Deeply: Molecular Docking with Deep L ...derated Discussion on Grand Challenges in Free Energy Simulations by David Mobley - "It's like Deja Vu all over again."

* David Mobley, University of California at Irvine (dmobley@uci.edu)

| Hannah Baumann (UC Irvine, Mobley lab) - Binding free energy calculations: Sampling challenges, nonequilibriu | David Minh (Illinois) - Large-scale Free Energy Calculations with Implicit Ligand