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Mobley Lab, UCI

Free energy methods for pharmaceutical drug discovery

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Positions

Postdoc position with OpenFF

The Open Force Field Initiative is seeking a talented postdoctoral fellow to work on the development of next-generation molecular mechanics force fields, initially focusing on the development of open source tools for generating QM-derived torsion parameters for small organic molecules. The position is supported by the Open Force Field Consortium, which is administered by the NSF-funded Molecular Sciences Software Institute (MolSSI) and funded by an alliance of pharmaceutical and biotech companies aiming to advance the state of force fields for biomolecular simulation and design through an open collaborative effort. [More…]

Posted: November 12, 2018 · Tags: Open Force Field, PostDoc

News, Positions

Joint Open Force Field Initiative / XtalPi Distinguished Postdoctoral Fellowship

The Open Force Field Consortium (OpenFF, openforcefield.org) and XtalPi, Inc. (xtalpi.com) seeks a Distinguished Postdoctoral Fellow to perform cutting-edge research in a unique academic-industrial joint effort.

OpenFF is an academic collaboration (based at UC Irvine / UC Davis / UC San Diego / Univ. Colorado Boulder / Sloan Kettering Institute in New York) that seeks to develop next-generation molecular mechanics force fields and associated parameterization software and data infrastructure. [More…]

Posted: April 19, 2018 · Tags: Open Force Field, PostDoc

News, Positions

Recent lab highlights

I’m behind on updates,but there’s a lot of great news recently! Here are some highlights.

Lab news and events:

First year graduate students Danielle Bergazin, Jessica Maat and Noora Siddiqui recently joined the lab. This is in addition to a rotation by Daniel Seith.

We also have great news on the funding front — huge congratulations to Noora, who was just awarded a prestigious DOE CSGF to support her graduate studies! [More…]

Posted: April 6, 2018 ·

Positions

Undergraduate research position available

We have an undergraduate research position available applying computer tools to help identify candidate drug molecules for experimental testing using docking and screening techniques, working with experimental collaborators. Please use this form if you may be interested. [More…]

Posted: September 5, 2017 ·

Categories

  • Papers (12)
  • News (29)
  • Commentary (1)
  • Meetings and workshops (1)
  • Null results (1)
  • Our science (12)
  • Positions (4)
  • 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:

  • A reoptimization of the five-site water potential (TIP5P) for use with Ewald sums November 25, 2020
  • Characterization of the TIP4P-Ew water model: Vapor pressure and boiling point November 25, 2020
  • Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew November 25, 2020
  • A computational investigation of thermodynamics, structure, dynamics and solvation behavior in modif November 25, 2020
  • The missing term in effective pair potentials November 25, 2020

Archives

Tags

Open Force Field Undergraduate Benchmarks Papers Graduate Grants SAMPL Binding PostDoc Alchemistry

Contact

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

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