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Mobley Lab, UCI

Free energy methods for pharmaceutical drug discovery

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Danielle (Teresa) Bergazin

Biography

She completed her B.A. in Chemistry at California Lutheran University. As an undergrad she completed an internship at the University of Perpignan, France, in the evolutionary biology lab of Professor Giacomo Bernardi, then later in the biochemistry lab of Professor Dennis Revie. Afterwards, she worked in a drug discovery lab at the David Geffen School of Medicine at the University of California – Los Angeles under Dr. Samuel Weigt. Danielle joined the Mobley lab in 2018 under the Pharmacological Sciences Ph.D. program, and was recently awarded the ACM SIGHPC/Intel Computational & Data Science Fellowship. Her current work has revolved around contributing to the development and application of BLUES, and is involved in the SAMPL challenge. Her long-term research interest is to produce computational methods that reduce the cost of drug discovery, as well as expand the applications of computational chemistry in drug discovery.

Awards

    • ACM SIGHPC/Intel Computational & Data Science Fellowship, 2018
    • PyData Los Angeles Scholarship, 2018
    • Carl Storm Fellowship, 2018

Email: bergazin@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

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

Contact

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

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