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Mobley Lab, UCI

Free energy methods for pharmaceutical drug discovery

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Jordan Ehrman

Jordan Ehrman is a third year undergraduate at UCI and is double majoring in Pharmaceutical Sciences and Theoretical/Computational Chemistry. His current research includes comparing force fields by analyzing the minimized conformers of small molecules from the DrugBank and eMolecule databases. Jordan joined Mobley Lab in Spring of 2017 and plans to continue working in computational chemistry in the future. [More…]

Meghan Osato

Meghan Osato is currently a fourth year undergraduate at University of California, Irvine working towards a double major in B.S. in Biological Sciences and B.S. in Computer Science. She began research in the Mobley Lab in the summer of 2017. Her undergraduate research has been on using molecular dynamics (MD) simulations and an enhanced sampling method currently being developed called BLUES to predict small molecule binding modes to soluble epoxide hydrolase, a known target for cardiovascular diseases. [More…]

Linh Nguyen

Linh Nguyen joined the Mobley group in Fall 2016 while pursuing her B.S in Pharmaceutical Sciences from University of California, Irvine. Her undergraduate research focuses on applied methods of computational chemistry to study pore formation in protein-membrane systems and is currently working on predicting ligand binding modes to soluble epoxide hydrolase, a known target for cardiovascular diseases. After graduating June 2019, she will be working towards her PharmD to pursue a career as a pharmacist. [More…]

Nam Thi

underconstruction [More…]

Daisy Kyu

underconstruction [More…]

Categories

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  • Our science (12)
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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

Archives

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

Contact

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

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