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Mobley Lab, UCI

Free energy methods for pharmaceutical drug discovery

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Sukanya Sasmal

Biography

Sukanya obtained her undergraduate degree in Chemical Engineering from Indian Institute of Technology, Kharagpur in India where she worked on developing droplet-based microfluidic devices for studying protein aggregation. She did her PhD from University of California, Berkeley. Her dissertation research was on understanding intrinsically disordered proteins, in particular the Alzheimer’s amyloid-beta peptide and  amyloid fibril aggregation using all-atom and coarse-grained molecular dynamic simulations.
[More…]

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. [More…]

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

News

Postdoc position currently available (update: filled)

Interested in developing and applying new methods relating to free energy calculations? I have a postdoc position which just opened up in this area, working with OpenMM to advance binding free energy techniques and apply/validate them on problems relating to drug discovery. This is an NIH-funded project (1R01GM108889-01) and interfaces closely with other work going on in the group and elsewhere. [More…]

Posted: February 14, 2017 · Tags: Alchemistry, PostDoc

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  • 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

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

Contact

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

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