• Replica-exchange molecular dynamics (REMD) simulations and enhanced sampling variants such as replica-exchange with solute tempering (REST)
• Biomolecular force field dependence, studied through exhaustive simulations
• Structure ensemble of Alzheimer's disease Aβ peptides and antimicrobial peptides bound to lipid bilayers
• Force field parameterization of ligands and the impact of ligands on protein structure
• Application of machine learning to the analysis of simulations data

PhD, Bioinformatics and Computational Biology
George Mason University, Manassas, VA, December 2015

• Advisor: Prof. Dmitri Klimov
• Dissertation: All-atom explicit-solvent replica-exchange molecular dynamics simulations of the Alzheimer's disease Aβ monomer

BS, Biological Sciences
BS, Psychology
Minor, Chemistry
Virginia Polytechnic Institute and State University, Blacksburg, VA, May 2010

Affiliate Faculty
George Mason University, School of Systems Biology, Manassas, VA, April 2018 - Present

Principal Data Scientist & Manager, Data Analytics
Scratch Financial, Inc., Pasadena, CA, April 2019 - March 2020

Sr. Data Scientist
Scratch Financial, Inc., Pasadena, CA, April 2019 - March 2020

Data Scientist
Aspiration Partners, Inc., Marina del Rey, CA, April 2018 - April 2019

Postdoctoral Research Fellow
George Mason University, School of Systems Biology, Manassas, VA, January 2016 - March 2018
Fully grant-funded by Parabon NanoLabs, Inc., Reston, VA

Graduate Research Assistant
George Mason University, School of Systems Biology, Manassas, VA, February 2011 - December 2015

1. Siwy, C. M., Delfing, B. M., Lockhart, C., Smith, A. K., & Klimov, D. K. (2021) Partitioning of Aβ peptide fragments into blood–brain barrier mimetic bilayer. J. Phys. Chem. B (accepted)
   
   
2. Lockhart, C., Smith, A. K., & Klimov, D. K. (2020) Three popular force fields predict consensus mechanism of Aβ peptide binding to the DMPC bilayer. J. Chem. Inf. Model. 60(4): 2282-2293, doi:10.1021/acs.jcim.0c00096
   
   
3. Smith, A. K., Khayat, E., Lockhart, C., & Klimov, D. K. (2019) Do cholesterol and sphingomyelin change the mechanism of Aβ_25-35 peptide binding to zwitterionic bilayer? J. Chem. Inf. Model. 59(12): 5207-5217, doi:10.1021/acs.jcim.9b00763
   
   
4. Lockhart, C., Smith, A. K., & Klimov, D. K. (2019) Methionine oxidation changes the mechanism of Aβ peptide binding to the DMPC bilayer. Sci. Rep. 9(5947): 1-12, doi:10.1038/s41598-019-42304-9
   
   
5. Lockhart, C. & Klimov, D. K. (2017) Cholesterol changes the mechanism of Aβ peptide binding to the DMPC bilayer. J. Chem. Inf. Model. 57(10): 2554-2565, doi:10.1021/acs.jcim.7b00431
   
   
6. Siwy, C. M., Lockhart, C., & Klimov, D. K. (2017) Is the conformational ensemble of Alzheimer's Aβ10-40 peptide force field dependent? PLoS Comput. Biol. 13(1): e1005314, doi:10.1371/journal.pcbi.1005314
   
   
7. Smith, A. K., Lockhart, C., & Klimov, D. K. (2016) Does replica exchange with solute tempering efficiently sample Aβ peptide conformational ensembles? J. Chem. Theory Comput. 12(10): 5201-5214, doi:10.1021/acs.jctc.6b00660
   
   
8. Lockhart, C. & Klimov, D. K. (2016) The Alzheimer's disease Aβ peptide binds to the anionic DMPS lipid bilayer. Biochim. Biophys. Acta 1858(6): 1118-1128, doi:10.1016/j.bbamem.2016.03.001
   
   
9. Lockhart, C., O'Connor, J., Armentrout, S., & Klimov, D. K. (2015) Greedy replica exchange algorithm for heterogeneous computing grids. J. Mol. Model. 21(9): 243, doi:10.1007/s00894-015-2763-5
   
   
10. Lockhart, C. & Klimov, D. K. (2015) Calcium enhances binding of Aβ monomer to DMPC bilayer. Biophys. J. 108(7): 1807-1818, doi:10.1016/j.bpj.2015.03.001
    
    
11. Lockhart, C. & Klimov, D. K. (2014) Binding of Aβ peptide creates lipid density depression in DMPC bilayer. Biochim. Biophys. Acta 1838(10): 2678-2688, doi:10.1016/j.bbamem.2014.07.010
    
    
12. Lockhart, C. & Klimov, D. K. (2014) Alzheimer's Aβ10-40 peptide binds and penetrates DMPC bilayer: an isobaric-isothermal replica exchange molecular dynamics study. J. Phys. Chem. B 118(10): 2638-2648, doi:10.1021/jp412153s
    
    
13. Lockhart, C. & Klimov, D. K. (2013) Revealing hidden helix propensity in Aβ peptide by molecular dynamics simulations. J. Phys. Chem. B 117(40): 12030-12038, doi:10.1021/jp407705j
    
    
14. Lockhart, C. & Klimov, D. K. (2012) Molecular interactions of Alzheimer's biomarker FDDNP with Aβ peptide. Biophys. J. 103(11): 2341-2351, doi:10.1016/j.bpj.2012.10.003
    
    
15. Lockhart, C., Kim, S., & Klimov, D. K. (2012) Explicit solvent molecular dynamics simulations of Aβ peptide interacting with ibuprofen ligands. J. Phys. Chem. B 116(43): 12922-12932, doi:10.1021/jp306208n
    
    
16. Lockhart, C., Kim, S., Kumar, R., & Klimov, D. K. (2011) Does amino acid sequence determine the properties of Aβ dimer? J. Chem. Phys. 135(): 14915, doi:10.1063/1.3610427
    
    

1. Lockhart, C., Smith, A. K., & Klimov, D. K. "Methionine oxidation alters the mechanism of Aβ interaction with DMPC bilayers." Biophys. J. 118(3): 61a. Biophysical Society 64th Annual Meeting, San Diego, CA, February 2020. (Poster).
   
   
2. Lockhart, C. & Klimov, D. K. "Probing the binding of Aβ peptides to lipid bilayers." Biophys. J. 112(3): 364a. Biophysical Society 61st Annual Meeting, New Orleans, LA, February 2017. (Poster).
   
   
3. Lockhart, C. & Klimov, D. K. "Binding of Aβ monomer to DMPC bilayer using isobaric-isothermal replica-exchange molecular dynamics." Biophys. J. 108(2): 64a-65a. Biophysical Society 59th Annual Meeting, Baltimore, MD, February 2015. (Poster).
   
   
4. Lockhart. C. "Molecular dynamics simulations of peptides relevant to Alzheimer's disease." Colloquia of Computational Materials Science Center, George Mason University, Fairfax, VA, October 2015. (Invited talk).
   
   
5. Lockhart, C. & Klimov, D. K. "Binding of Aβ to DMPC bilayer." Student Research Day, School of Systems Biology, George Mason University, Manassas, VA, December 2014. (Oral presentation).
   
   
6. Lockhart, C. & Klimov, D. K. "Binding of FDDNP biomarker to Alzheimer's disease Aβ peptide." Biophys. J. 104(2): 360a. Biophysical Society 57th Annual Meeting, Philadelphia, PA, February 2013. (Oral presentation).
   
   
7. Lockhart, C. & Klimov, D. K. "Binding of FDDNP biomarker to Alzheimer's disease Aβ peptide." Student Research Day, School of Systems Biology, George Mason University, Manassas, VA, December 2012. (Award-winning oral presentation).

• Reviewer of Nature Computational Science
• Reviewer of J. Phys. Chem. B
• Reviewer of Mol. Biol. (Springer)
• Blogger for Biophysical Society 61st Annual Meeting

• Modeling and Simulation I (CDS-230), George Mason University, Fall 2017
• Computing for Scientists (CDS-130), George Mason University, Spring 2016 & Spring 2017
• Systems Biology (BINF-701/BIOS-701), George Mason University, Fall 2016

• Outstanding Doctoral Student Award, School of Systems Biology, George Mason University, May 11, 2016
• Impact Award, School of Systems Biology, George Mason University, May 15, 2013
• Student Research Day Outstanding Oral Presentation, School of Systems Biology, George Mason University, December 4, 2012
• Bioinformatics and Computational Biology Award for Outstanding Research Achievement in the Course of Doctoral Studies, School of Systems Biology, George Mason University, May 16, 2012
• Navachat Tongvichit Bioinformatics Memorial Award, School of Systems Biology, George Mason Univeristy, May 19, 2011