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Mobley Lab, UCI

Free energy methods for pharmaceutical drug discovery

You are here: Home / News / Winter 2016-2017 Highlights

News

Winter 2016-2017 Highlights

Lab news and events:

Congratulations to graduate student Caitlin C. Bannan, who recently won the Penny J. Gilmer Grant for Women Graduate Students and Post-docs from OpenEye Scientific Software, AND the WCC Merck Research Award from the American Chemical Society!

We had about 20 middle school girls visit the lab on December 8 to learn about computational chemistry and intermolecular interactions as part of the Laboratory Experiments and Activities in the Physical Sciences (LEAPS) program at UCI, sponsored in part by our NSF CAREER award. These outreach events are regular occurrences in the lab.

We’re delighted to have first year MCP student David Wych rotating in the lab Winter quarter. David has a strong background in simulations, including with Lyna Luo at Western University of Health Sciences. He’s already managed to wrap up a short project looking at the electrostatic potential of buried waters in proteins.

Graduate students Caitlin Bannan and Sam Gill both successfully advanced to candidacy

Publications:

We recently rolled out an extensive re-build and update of our FreeSolv database of calculated and experimental hydration free energies, and a preprint describing the update is available.

The special issues of JCAMD in the Statistical Assessment of Modeling of Proteins and Ligands (SAMPL5) challenge we ran recently are now out, with part 1 focusing on SAMPL5 distribution coefficient predictions and part 2 focusing on SAMPL5 host-guest binding predictions. Part 1 is Open Access during the month of February (2017).

Funding:

We’re excited to be funded as part of a new study, “Macromolecular movements by simulation and diffuse scattering”, sponsored through the UC Multicampus-National Lab Collaborative Research and Training (UC-NL-CRT) program, along with James Fraser (UCSF), Michael Wall (Los Alamos), Jeff Perry (Riverside), Susan Taylor (UCSD), and Rommie Amaro (UCSD).

Positions in the lab:

We’re advertising a postdoc position developing and applying free energy methods, and we have positions for incoming graduate students. Interested prospective students should apply to their program of interest (Chemistry, MCP, or Pharmacological Sciences).

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Posted: February 16, 2017 · Tags: FreeSolv, Grants, Highlights, PostDoc, Preprints, SAMPL

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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

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

Contact

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

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