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 in 2015. 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 Alzheimer's disease.

Please contact me for any questions you may have regarding current or future research.



Recent Publications:

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. (accepted)

Smith, 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.9b00763

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

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

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