Search results

John van Drie: At first one: David Pearlman said "we are now where we thought we were 20 years ago" David Minh: Another null model: Randomize the scores you get from free energies.

John van Drie: At first one: David Pearlman said "we are now where we thought we were 20 years ago" David Minh: Another null model: Randomize the scores you get from free energies.

Discussion leaders: Vijay Pande and David Case ** Case shameless promotion: two new fixed-charge Amber ff: ff14SB, ff14ipq (implic

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

...ngth. Other things that we can't fix are having the wrong ligand. Middle case is where things are more or less efficient, but we don't have a lot of data David: How about Schrödinger? Can we have you compile a checklist of common pro

* David Mobley, University of New Orleans [mailto:dlmobley@uno.edu email] ...ation is interested in sponsoring, please contact [mailto:dlmobley@uno.edu 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

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

| David Minh (Illinois) - Large-scale Free Energy Calculations with Implicit Ligand ...require a user choice of a lambda variable. We present applications to the case of solvation free energies, yielding improved accuracies for decoupling ele