I seek to address biochemical questions of medical importance using computational methods.
My work primarily focuses on use of molecular dynamics to study the thermodynamics of biomolecules.
Partly, I endeavor to explore novel methodologies, focusing on machine learning, that will improve the study of
biomolecular mechanisms and enhance the field of computational science.
I received a Ph.D. in Bioinformatics and Computational Biology from George Mason University's
School of Systems Biology
Since then, I have worked as a postdoctoral researcher and adjunct faculty member at that same university, as well as
a data scientist in the private sector. My academic work has focused on the use of replica-exchange molecular dynamics
simulations to explore the thermodynamic properties of Aβ peptides, the putative cytotoxic compounds found in
Please contact me
for any questions you may have regarding current or
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)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.0c00096Smith, A. K., Khayat, E., Lockhart, C., & Klimov, D. K. (2019) Do cholesterol and sphingomyelin change the mechanism of Aβ25-35 peptide binding to zwitterionic bilayer? J. Chem. Inf. Model. 59(12): 5207-5217, doi:10.1021/acs.jcim.9b00763Lockhart, 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/s41598-019-42304-9Lockhart, 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