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Mobley Lab, UCI

Free energy methods for pharmaceutical drug discovery

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News, Meetings and workshops

2018 Workshop on Free Energy Methods

We’re super excited that the 2018 Workshop on Free Energy Methods is coming together for May, 2018, at Novartis in Cambridge, MA! I’ve really enjoyed this workshop over the years — it’s been a great opportunity to see the field, grow, mature, and shift from a meeting where there are a lot of spectators from the pharmaceutical industry who hope these calculations might eventually be of use, to one where we get to hear about the latest applications, challenges, and successes in industrial applications. [More…]

Posted: October 6, 2017 ·

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  • Papers (12)
  • News (29)
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  • Meetings and workshops (1)
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  • Talks and posters (4)

People

  • Dr. David L. Mobley
  • PostDoc
    • Lea El Khoury
    • Sukanya Sasmal
  • Graduate
    • Sam Gill
    • Victoria Lim
    • Kalistyn Burley
    • David Wych
    • Jessica Maat
    • Danielle (Teresa) Bergazin
    • Hannah Baumann
    • Oanh Tran
  • Undergraduate
    • Meghan Osato
    • Jordan Ehrman

Recent Papers

Escaping Atom Types in Force Fields Using Direct Chemical Perception

David L. Mobley , Caitlin C. Bannan , Andrea … [Read More...]

Challenges in the use of atomistic simulations to predict solubilities of drug-like molecules

Guilherme Duarte Ramos Matos, David L. … [Read More...]

SAMPL6 challenge results from pKa predictions based on a general Gaussian process model

Caitlin C. Bannan, David L. Mobley, A. Geoffrey … [Read More...]

Open Force Field Consortium: Escaping atom types using direct chemical perception with SMIRNOFF v0.1

David Mobley, Caitlin C. Bannan, Andrea Rizzi, … [Read More...]

Binding modes of ligands using enhanced sampling (BLUES)

Samuel C. Gill, Nathan M. Lim, Patrick B. … [Read More...]

RSS What we’re reading:

  • Modeling Local Structural Rearrangements Using FEP/REST: Application to Relative Binding Affinity Pr November 19, 2019
  • The translocation kinetics of antibiotics through porin OmpC: Insights from structure-based solvatio November 19, 2019
  • qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron November 19, 2019
  • A Suite of Tutorials for the WESTPA Rare-Events Sampling Software [Article v1.0] November 19, 2019
  • NMR Characterization of Kinase p38 Dynamics in Free and Ligand-Bound Forms November 19, 2019

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Contact

David L. Mobley
dmobley@mobleylab.org
phone: 949.385.2436
office: 3134B Nat. Sci. I

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