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Department of Cancer Biology
Stritch School of Medicine
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Whelton Miller, PhD

Assistant Professor

Depts of Medicine (Primary) and Cancer Biology (Adjunct); Molecular Pharmacology & Neuroscience and Bioinformatics

Research Interests:

  • Computational Chemistry & Biophysics
  • Density functional theory (DFT)
  • Molecular dynamics (MD)
  • Computer-Aided Drug Design

Dr. Miller’s research applies computational chemistry and biophysics to investigate molecular mechanisms and advance biomedical discovery. His expertise includes density functional theory (DFT), molecular dynamics (MD) simulations, computer-aided drug design (CADD), protein–protein, and protein–ligand interactions. Through interdisciplinary collaborations with researchers across multiple institutions, he integrates computational modeling with basic and translational research. Dr. Miller is also deeply committed to education and mentorship, particularly to expanding research opportunities and supporting the development of students from underrepresented and resource-constrained backgrounds in STEM.

Education

  • BS in Biochemistry, University of Delaware
  • PhD in Theoretical and Computational Chemistry, Saint Joseph's University
  • NIH-funded PENN-PORT postdoctoral fellowhip, University of Pennsylvania

Research Interests

  • Computational Chemistry & Biophysics
  • Density Functional Theory (DFT)
  • Molecular Dynamics (MD)
  • Computer-Aided Drug Design
  • Protein-protein Interactions
  • Study of Molecular and Electronic Structures

Publications/Research Listings

  • Ashley, C. N., Broni, E., Wood, C. M., Kaja, S., Fanning, S. W., Schuth, S., & Miller, W. A., III*. (2026). Targeting ADAR1 in Cancer: Biology, Therapeutic Strategies, Challenges, and Limitations. Pharmaceuticals, 19(8), 1250. https://doi.org/10.3390/ph19081250
  • Arthur, M. N., Hanson, G., Broni, E., Sakyi, P. O., Mensah-Brown, H., Miller, W. A., III*, & Kwofie, S. K.* (2025). Natural Product Identification and Molecular Docking Studies of Leishmania major Pteridine Reductase Inhibitors. Pharmaceuticals, 18(1), 6.
  • Fry-Nartey, L. N., Akafia, C., Nkonu, U. S., Baiden, S. B., Dorvi, I. N., Agyenkwa-Mawuli, K., Agyapong, O., Hayford, C. F., Wilson, M. D., Miller, W. A., III*, & Kwofie, S. K.* (2025). AICpred: Machine Learning-Based Prediction of Potential Anti-Inflammatory Compounds Targeting TLR4-MyD88 Binding Mechanism. Information, 16(1), 34.
  • Lamptey, E., Ofosu, B., Hanson, G., Sakyi, P. O., Partey, F., Miller, W. A., III, Kwofie, S. K., & Mensah-Brown, H. E. (2025). Blocking Plasmodium Merozoite Invasion of Red Blood Cells: Molecular Docking Analysis of Small Molecule Inhibitors of the RH5-CyRPA-RIPR Complex. Journal of Computational Biophysics and Chemistry, 24(8), 1039–1062. https://doi.org/10.1142/S2737416525500097
  • Ashley, C. N., Broni, E., Pena-Martinez, M., Wood, C. M., Kwofie, S. K., & Miller, W. A., III*. (2025). Computer-Aided Discovery of Natural Compounds Targeting the ADAR2 dsRBD2-RNA Interface and Computational Modeling of Full-Length ADAR2 Protein Structure. International Journal of Molecular Sciences, 26(9), 4075.
  • Lamptey, E., Oparebea, J., Anyaele, G., Ofosu, B., Hanson, G., Sakyi, P. O., Agyapong, O., Amuzu, D. S. Y., Miller, W. A., III, Kwofie, S. K., & Mensah-Brown, H. E. (2025). PLASMOpred: A Machine Learning-Based Web Application for Predicting Antimalarial Small Molecules Targeting the Apical Membrane Antigen 1–Rhoptry Neck Protein 2 Invasion Complex. Pharmaceuticals, 18(6), 776.
  • Ashley, C. N., Broni, E., Wood, C. M., & Miller, W. A., III*. (2025). In Silico Characterization of ADAR1: Structure, Dynamics, and Functional Implications. Current Issues in Molecular Biology, 47(11), 958.
  • Sakyi, P. O., Kwofie, S. K., Gwira, T. M., Moore, C., Amisigo, C., Broni, E., Miller, W. A., Wilson, M. D., & Amewu, R. K. (2025). Molecular Docking, Design, Synthesis and In Vitro Analysis Identify [1,2,4]Triazolo[4,3-b]pyridazine Derivatives as Inhibitors of Leishmania donovani Sterol Methyltransferase. Journal of Parasitic Diseases, 49(4), 987–1011. https://doi.org/10.1007/s12639-025-01849-5
  • Arthur, M. N., Bebla, K., Broni, E., Ashley, C., Velazquez, M., Hua, X., Radhakrishnan, R., Kwofie, S. K., & Miller, W. A.*. (2024). Design of Inhibitors That Target the Menin–Mixed-Lineage Leukemia Interaction. Computation, 12(1), 3.

Additional Publications List