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    • Dr. David L. Mobley
    • PostDoc
      • Lea El Khoury
      • Sukanya Sasmal
    • Graduate
      • Sam Gill
      • Victoria Lim
      • Kalistyn Burley
      • David Wych
      • Danielle (Teresa) Bergazin
      • Jessica Maat
      • Hannah Baumann
      • Oanh Tran
    • Undergraduate
      • Meghan Osato
      • Jordan Ehrman

Mobley Lab, UCI

Free energy methods for pharmaceutical drug discovery

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People

Spring 2019
Spring 2019
May 2018
May 2018
Catalina Island April 2018
Catalina Island April 2018
Yosemite 2016
Yosemite 2016
Summer 2016
Summer 2016

The research group as of Summer 2020, consists of four postdocs (Dr. Lea El Khoury, Dr. Yunhui Ge, Dr. Jeffrey Wagner, and Dr. Pavan Behara), eight Ph.D. students (David Wych, Danielle Bergazin, Jessica Maat, Martin Amezcua, Hannah Baumann, Chris Zhang, Trevor Gokey, and Anjali Dixit) and several undergraduates. We also have auxiliary members with Open Force Field working at other institutions.

The Mobley lab is sometimes located in 3110 Natural Sciences I on the main campus at UCI; otherwise, you can find us on Zoom.

Positions

  • Undergraduate students: Undergraduate students interested in the area are welcome, with a strong preference for students in their 1st or 2nd years of undergraduate work, ideally with some programming experience. Interested students should contact Dr. Mobley and explain why they are interested in this research area specifically. Research credits for PharmSci 199 are available.
  • Graduate students: Positions for graduate students in the lab are available; usually roughly one position is open each academic year. Contact Dr. Mobley if you are potentially interested or want more information on the group, though direct applications are not accepted (students must be accepted into a graduate program at UCI before joining the group). Dr. Mobley has appointments in Pharmaceutical Sciences and Chemistry, so graduate students from several different degree programs are welcome.
  • Postdoctoral researchers: We may be hiring; the funding/personnel situation can change rapidly. Regardless of whether we are hiring or not, Dr. Mobley keeps information from interesting candidates on file. Please use this Google Form to apply and be sure to include a CV and cover letter. If you do not have a Google account, please e-mail instead.
  • Software scientist: If you have strong software skills, please apply for our software scientist position with the SAMPL challenges via this Google form; be sure to include a cover letter and CV.
  • Open Force Field: We also work extensively with the OpenFF initiative; if you’re interested in software scientist or postdoc positions with OpenFF, please visit this page.

Alumni

Postdocs and graduate students

Name Affiliation Last Known Position
Dr. Sukanya Sasmal Postdoc, 2017-2019 pharma; molecular modeling
Dr. Sam Gill Grad student, 2014-2020 Ventus Pharma, molecular modeling
Dr. Kalli Burley Grad student, 2015-2020 Vertex; molecular modeling
Dr. Victoria Lim Grad student, 2015-2020 Ionis; patent area
Dr. Nathan M. Lim PhD student,
2014-2019
Postdoctoral Researcher, Janssen Pharmaceuticals in San Diego
Dr. Caitlin Bannan PhD student,
2014-2019
Applications Scientist, OpenEye Scientific Software Inc. Developing methods for crystal structure prediction using machine learning.
Dr. Camilla Zanette PhD student,
2013-2019
Bioinformatician, Agendia in the Irvine area
Dr. Guilherme
D. R. Matos
PhD student,
2013-2019
Postdoc, Prof. Robert C. Rizzo’s group at Stony Brook University in New York. Advancing docking techniques for predicting protein-ligand binding interactions.
Dr. Gaetano Calabró Postdoc,
finished 2017
Scientific software development with OpenEye Scientific Software in Santa Fe. Continues to collaborate with the Mobley Lab on MD-related software development.
Dr. Adam Van Wart Postdoc,
finished 2015
Adjunct chemistry professor at several community colleges in Orange County, California
Dr. Shuai Liu PhD student,
2010-2015
Drug discovery with XtalPi in the Boston area. Before that, Shuai completed postdoctoral work with Mike Gilson, Rommie Amaro, and Vickie Feher as part of the D3R initiative at UCSD, then spent time at Silicon Therapeutics automating free energy calculations for drug design.
Dr. Pavel Klimovich PhD student,
2009-2015
Pavel is a man of mystery; he sends us postcards from random parts of the world, but he’s a man of secrecy and we have no idea what he is doing, other than that he is still in science somewhere.
Dr. Sreeja Parameswaran Postdoc Took time off to raise her family, then started a position in data science as an Application Developer at Cincinatti Children’s Hospital in the Center for Autoimmune Genomics and Etiology.
Dr. Shun Zhu Postdoc Faculty member in the Department of Cellular and Genetic Medicine at Fudan University in China.
  • Graduates (MS):
    • Anasuya Kolavennu, a former graduate student in the lab at UNO, completed her M.S. degree and is currently a high school teacher in India.
    • Jessica Fuselier, a former graduate student in the lab at UNO, completed her M.S. degree and is currently pursuing a second M.S. degree in bioinformatics at IUPUI.
    • Hanh Nguyen, a chemistry M.S. student in the lab, has obtained a position at a R&D laboratory.
    • Noora Siddiqui, a pharmacological science M.S. student in the lab is currently working in Baylor College of Medicine as a Programmer Analyst. Previously she taught in San Bernandino Valley College.

Undergraduates and visiting researchers

Name Affiliation Notes
Zuzana Jandova Visiting grad student, spring 2018 From Chris Oostenbrink’s group in Vienna
Max Riquelme Visiting grad student, spring 2017 From Esteban Vöhringer-Martinez’s group in Chile
Stefania Evoli Visiting grad student From University of Calabria in Italy. Continued onto a postdoc position with Jeff Wereczsynski at IIT.
Daisy Kyu Undergrad Finished her B.S. degree in Pharmaceutical Sciences and is in pharmacy school at the University of Southern California.
Nam Thi Undergrad Finished his B.S. degree in Pharmaceutical Sciences and is in pharmacy school at Loma Linda University School of Pharmacy.
Kevin Hoang Undergrad Finished his B.S. degree in Pharmaceutical Sciences and is pursuing pharmacy school.
Karisa Wymer Undergrad Finished her B.S. degree in Pharmaceutical Sciences at UCI and is attending Pharmacy school at University of California, San Francisco.
Kim Keyes Undergrad (UNO) Chemical analyst at Eurofins in New Orleans.
Vivian Jaber Undergrad (UNO) MD/Ph.D. student at Louisiana State University in New Orleans.
Sheldon Williams Undergrad (UNO) Finishing his undergraduate degree at Southern University in New Orleans.
Yu Xuan “Luna” Liu Undergrad (UNO) Graduate student in oriental medicine.
Christopher D. Savoie Undergrad (UNO) Completed his M.S. degree in Chemistry at Boston University with Tom Keyes and is working as a Nuclear Officer for the U.S. Navy.

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Categories

  • Papers (12)
  • News (29)
  • Commentary (1)
  • Meetings and workshops (1)
  • Null results (1)
  • Our science (12)
  • Positions (4)
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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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Contact

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

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