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Mobley Lab, UCI

Free energy methods for pharmaceutical drug discovery

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Lea El Khoury

Léa EL Khoury graduated in Biology from the Lebanese University in 2011. In 2013, she completed a Masters degree in “Structures-Interactions of Macromolecules and Functional Genomics” from the Saint-Joseph University of Beirut. She received her double PhD in Computational Chemistry (2014-2017) from Pierre and Marie Curie University-Sorbonne Universités and Saint Joseph University of Beirut. Her PhD research was mainly devoted to the modeling, by polarizable molecular mechanics / dynamics methods, complexes of inhibitors of therapeutic interest with the integrase and the protein 7 of the nucleocapsid (NCp7) of Human Immunodeficiency Virus-1. She also studied the experimental aspects of the interactions using spectroscopic techniques. Léa joined Dr. Mobley Lab in July 2017 to work on molecular dynamic simulations and absolute binding free energy calculations.

Contact 

lea.elkhoury@uci.edu

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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

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

Contact

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

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