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Mobley Lab, UCI

Free energy methods for pharmaceutical drug discovery

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Funding

Grant Funding

We are thankful for financial support from the University of California, Irvine, the National Institutes of Health (1R15GM096257-01A1 and 1R01GM108889-01), the National Science Foundation (NSF CAREER Award CHE 1352608),  OpenEye Scientific Software, and the UC Multicampus-National Lab Research and Training (UC-NL-CRT) program (award #LFR-17-476732). We’re also grateful for financial support from Sandia, in collaboration with Susan Rempe and Dongmei Ye.

Previous financial support came from the National Science Foundation via the EPSCoR Program and LA-SIGMA, in conjunction with the Louisiana Board of Regents (NSF EPS-1003897); the University of New Orleans Office of Research and Sponsored Programs, and startup funding from the University of New Orleans, as well as from the Louisiana Board of Regents Research Enhancement Subprogram (LEQSF(2010-11)-ENH-TR-45), and the Louisiana Board of Regents Research Competitiveness Subprogram (LEQSF(2010-13)RD-A-18).

We are also grateful for NSF (and NSF MolSSI) support for workshops and other meetings we have organized and/or been involved with, as well as numerous software vendors (OpenEye, Schrodinger, CCG, and others) for support for our series of free energy workshops. Vertex has also been a wonderful host for these and has contributed substantially to their support.

Fellowships

A couple of current group members are supported by the Brazilian Science Without Borders program, administered by LASPAU, with some additional support from UCI and/or our grants. Other group members are NSF Graduate Fellows or are/have been supported by the NSF Molecular Sciences Software Sustainability Institute. We also have had a DOE Computational Sciences Graduate Fellowship recipient in the group. Past group members were supported by the National Computational Science Institute (via an undergraduate fellowship) and the Louisiana Optical Network Initiative graduate fellowship, as well as the Louisiana Board of Regents and the University of New Orleans.

Computer Time and Other Resources

We are thankful to NSF CHE-0840513 for support of the UCI GreenPlanet computer cluster. We also use the HPC cluster in UCI and the TSCC cluster supported by San Diego Supercomputing Centre. Previous computational support includes the Loiuisiana Optical Network Initiative (and the Louisiana Board of Regents, LEQSF(2007-12)-ENH-PKSFI-PRS-01) for numerous grants of computer time, as well as to the NSF XSEDE program for grants to the Mobley lab and to co-PIs. Prior support also came from NSF Teragrid.

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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

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

Contact

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

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