Principal Investigator

Featured
Christopher Rowley
Christopher Rowley

I was born and raised in Ottawa, Canada. I completed my Ph.D. in 2010, then held an NSERC Postdoctoral Fellowship at the University of Chicago in the Department of Molecular Biology and Biochemistry with Professor Benoît Roux. I was a faculty member at the Memorial University of Newfoundland from 2012–2020, before I moved to Carleton University. I have received the ACS OpenEye Junior Faculty Award, MGMS Frank Blaney Award, and the Tom Ziegler Award for my research. Please see my CV for the full details of my professional work.

Graduate Students

Featured
Chris Smyth
Victor Cano Gil
Victor Cano Gil

Victor completed his B.Sc. at the University of Prince Edward Island, where he worked with Professor Jason Pearson. He is developing methods to predict the covalent reactivity between molecules and proteins using machine learning.

Từ Nguyễn Thiên Phúc
Từ Nguyễn Thiên Phúc

Phúc began his M.Sc. in 2019. He completed his B.Sc. at Vietnam National University. He is developing machine learning methods to map between coarse-grain and all-atom representations.

Sheyla Montero
Sheyla Montero

Sheyla Montero completed her B.Sc. in biochemistry and molecular biology at the University of Havana. She is simulating the interaction of antimicrobial peptides with bacterial membranes, in collaboration with the Booth Lab.

 

Undergraduate Students

Former Group Members

Featured
Nazanin Rezajooei

M.Sc. Scientific Computing, Memorial University, 2021
Current Position: Senior Data scientist at Nasdaq
https://www.linkedin.com/in/nazanin-rezajooei/

Shae-Lynn Lahey

Shae-Lynn completed her M.Sc. in August 2021. She developed new methods to use neural network potentials to model protein–ligand complexes. She held a Canada Graduate Scholarship – Master’s. She is currently in medical school at Memorial University

  1. Lahey S.-L. J., Rowley, C. N., Simulating Protein-Ligand Binding with Neural Network Potentials, Chemical Science, 2020, doi: 10.1039/C9SC06017K

Ernest Awoonor Williams

Innovation Postdoctoral Scholar Novartis Institutes for BioMedical Research (NIBR)
Cambridge, Massachusetts, United States
Ph.D. 2020
https://www.linkedin.com/in/eawoonorwilliams/
ACEnet Fellow , Vanier Scholar, Novartis Discovery Postdoctoral Fellow in Cambridge Mass.

Ernest completed his B.Sc. (Hons) in chemistry at Mount Allison University. He completed an Honours thesis with Professor Khashayar Ghandi. He is developing methods to model the reactivity of cysteine residues with covalent-modifier drugs. He received the award for best doctoral thesis from the Biophysical Society of Canada. Ernest is current a Novartis Discovery Postdoctoral Fellow in Cambridge Mass.

  1. Modeling the Binding and Conformational Energetics of a Targeted Covalent Inhibitor to Bruton’s Tyrosine Kinase

    E Awoonor-Williams, CN Rowley Journal of Chemical Information and Modeling 61 (10), 5234-5242

  2. Covalent and non-covalent binding free energy calculations for peptidomimetic inhibitors of SARS-CoV-2 main protease

    E Awoonor-Williams, AAAA Abu-Saleh, Phys. Chem. Chem. Phys., 2021, 23, 6746-6757

  3. Measuring and predicting warhead and residue reactivity E Awoonor-Williams, J Kennedy, CN Rowley, Annual Reports in Medicinal Chemistry 56, 203-227

  4. Quantum chemical methods for modeling covalent modification of biological thiols E Awoonor‐Williams, WC Isley III, SG Dale, ER Johnson, H Yu, AD Becke, B Roux, CN Rowley Journal of Computational Chemistry 41 (5), 427-438

  5. Awoonor-Williams, E., Rowley, C. N. How Reactive are Druggable Cysteines in Protein Kinases? J. Chem. Inf. Model. 2018

  6. Awoonor-Williams, E., Rowley, C. N. The Hydration Structure of Methylthiolate from QM/MM Molecular Dynamics J. Chem. Phys. 2018, 149, 045103 doi: 10.1063/1.5038010

  7. Awoonor-Williams, E., Walsh, A. G., Rowley, C. N. BBA Proteins and Proteom. 2017, doi: 10.1016/j.bbapap.2017.05.009

  8. Awoonor-Williams, E., Rowley, C. N. J. Chem. Phys. 2017, 146 (3) doi: 10.1063/1.4974164

  9. Awoonor-Williams, E., Rowley, C.N. J. Chem. Theory Comput., 2016, doi: 10.1021/acs.jctc.6b00631

  10. Awoonor-Williams, E., Rowley, C.N. Biochim. Biophys. Acta - Biomembranes 2016, doi: 10.1016/j.bbamem.2015.12.014

Evan Walters

Medical resident

Mohamad Mohebifar

Senior Developer at Brex
https://www.linkedin.com/in/mohebifar/

Fatima Sajadi

Software Developer, Myplanet
https://www.linkedin.com/in/fsajadi/
M.Sc. Memorial (chemistry)
Thesis: Simulations of gasotransmitter permeation through lipid bilayers
Two papers.

Kari Gaalswyk

M.Sc. 2016
Ph.D. , University of Calgary (MacCallum group)
Postdoctoral Fellow at University of Denver
https://www.linkedin.com/in/kari-gaalswyk-5a440287/

Jessica Besaw

M.Sc. 2015
Ph.D. student at the University of Toronto (RJD Miller and Oliver Ernst groups)
https://www.linkedin.com/in/jessica-besaw-aa433b98/

Saleh Riahi
Jennifer Smith

Medical doctor

Two papers. CGS-M scholarship. Medical School at Memorial University
Ernest Awoonor-Williams2014 – 2020Current Position: Novartis Discovery Fellow.
ACEnet Fellow and Vanier Scholar
Ernest completed his B.Sc. (Hons) in chemistry at Mount Allison University. He completed an Honours thesis with Professor Khashayar Ghandi. He is developing methods to model the reactivity of cysteine residues with covalent-modifier drugs.
  • Awoonor-Williams, E., Rowley, C. N. How Reactive are Druggable Cysteines in Protein Kinases? J. Chem. Inf. Model. 2018
  • Awoonor-Williams, E., Rowley, C. N. The Hydration Structure of Methylthiolate from QM/MM Molecular Dynamics J. Chem. Phys. 2018, 149, 045103 doi: 10.1063/1.5038010
  • Awoonor-Williams, E., Walsh, A. G., Rowley, C. N. BBA Proteins and Proteom. 2017, doi: 10.1016/j.bbapap.2017.05.009
  • Awoonor-Williams, E., Rowley, C. N. J. Chem. Phys. 2017, 146 (3) doi: 10.1063/1.4974164
  • Awoonor-Williams, E., Rowley, C.N. J. Chem. Theory Comput., 2016, doi: 10.1021/acs.jctc.6b00631
  • Awoonor-Williams, E., Rowley, C.N. Biochim. Biophys. Acta - Biomembranes 2016, doi: 10.1016/j.bbamem.2015.12.014
Shae-Lynn Lahey2019-2021
Fatima Sajadi 2016 – 2018 B.Sc. Shahid Beheshti University
M.Sc. Memorial (chemistry)
Thesis: Simulations of gasotransmitter permeation through lipid bilayers
Two papers.
Mohamad Mohebifar 2016 – 2018 B.Sc. Shahid Beheshti University
M.Sc. Memorial (chemistry) Thesis: Evaluating and improving the description of London dispersion interactions in molecular mechanical force fields using the exchange-hole dipole moment model
Three papers.
Now a Senior Software Developer at Shopify
Jason Sylvester 2016 – 2017 Honours project
One paper.
Research Assistant, Dalhousie University
Kari Gaalswyk 2014 – 2016

B.Sc. Denver (Chemistry and Computer Science)
M.Sc. Memorial (scientific computing)

Thesis: Molecular Simulation Methods for Conformational Searches and Diffusivity

Two first author papers.

Recipient of Shawn C. Hillier Memorial Scholarship

Now in a Ph.D. program at the University of Calgary in the MacCallum Group [LinkedIn]
Meghan Careen Summer 2016 WISE-NL Summer Employment Program
Andrew Walsh 2015 – 2016 Honours project
Evan Walters Summer 2015

Research Assistant

Currently enrolled in medical school at Memorial University
Jessica Besaw 2013 – 2015

B.Sc. Memorial (combined honours chemsitry and applied mathematics)
M.Sc. Memorial (chemistry)

Thesis: A Computational and Experimental Study of the Structure of the C-terminal Domain of the Wildtype and Mutant FOXL1 Protein

Now in Ph.D. program at the University of Toronto [LinkedIn]
Saleh Riahi 2012 – 2014

B.Sc. Isfahan University of Technology (Applied Chemistry)
M.Sc. (chemistry)

Thesis: "Development of the Drude Polarizable Force Field for H2S and QM/MM Study of Aqueous Mg2+ and Zn2+" [PDF]

Five first author papers

Now a postdoctoral fellow at the California Institute of Technology [LinkedIn]
Tiffany Tozer Summer 2014

Research Assistant

Pharmacy resident

One paper
Jennifer Smith 2013 – 2014

SURA, Honours project, and NSERC USRA student

Two first author papers

Winner of Best Undergraduate Poster Award at 2014 Canadian Society for Chemistry Conference in Vancouver, BC

Now a family physician in Newfoundland.
Alice Chen Summer 2014

WISE NL Summer Employment Program
Archita Adluri Summer 2013

WISE NL Summer Employment Program and Research Assistant

One paper
Jennifer Murphy Summer 2013

Research Assistant

Now a postdoctoral fellow at the University of Windsor

One paper
Doug Skirving September 2012 – April 2013

Honours thesis - The Structure and Dynamics of Influenza A Nucleoprotein

Currently in medical school at Memorial University
Lana Hiscock Summer 2012

Summer Undergraduate Research Award Student.

One paper
Leif Hickey Summer 2012–2014

Summer Undergraduate Research Award Student

One first author paper.

3rd Engineer at Canadian Coast Guard