Semiha Bali

Contact information
email: bali2@llnl.gov

 

 

Education

PhD, Chemistry, Michigan State University, East Lansing, 2024.

Masters, Chemistry, Bogazici University, Istanbul, 2018.

B.S., Molecular Biology & Genetics, Bogazici University, Istanbul, 2015.

 

Industry Experience

Co-op at Moderna, Molecular Engineering and Modeling Group, Jan 2022 - Jun 2022.

 

Research

My research interests focus on the application of computational chemistry in drug discovery. I am particularly interested in using computational methods to understand molecular interactions, predict drug-target binding affinities, and design novel compounds with enhanced therapeutic properties.

 

Publications

  1. Lin, P.H., Xu, Y., Bali, S. K., Kim, J., Gimeno, A., Roberts, E.T., James, D., Almeida, N.M., Loganathan, N., Fan, F. and Wilson, A.K., Amster, I.J., Moremen, K. W., Liu J., Jimenez-Barbero J.,Huang X. Solid- Phase-Supported Chemoenzymatic Synthesis and Analysis of Chondroitin Sulfate Proteoglycan Glycopeptides. Angewandte Chemie, 2024, e202405671

  2. Almeida, N. M. S.+ and Bali, S. K.+; James, D.; Wang, C.; Wilson, A. K. Binding of per- and polyfluoroalkyl substances (PFAS) to the PPARg/RXRa-DNA complex. JCIM, 2023,63, 23, 7423–7443 +co-authors

  3. Bali, S. K.*; Haslak, Z. P.; Cifci, G.; Aviyente, V. DNA Selectivity of Indenoisoquinolines: A Computational Approach. Org. Biomol. Chem., 2023, 21, 4518-4528. *corresponding author.

  4. Siniscalco, D.; Francius, G.; Tarek, M.; Bali, S. K.; Malaplate, C.; Oster, T.; Pauron, L.; Quil`es, F. Molecular Insights for Alzheimer’s Disease: an Unexplored Storyline on the Nanoscale Impact of Nascent Aβ1-42 towards Lipid Membrane. ACS Appl. Mater. Interfaces, 2023,15(14) 17507–17517.

  5. Findik, B. K.; Cilesiz, U.; Bali, S. K.; Atilgan, C.; Aviyente, V.; Dedeoglu, B. Investigation of Iron Release from the N- and C- Lobes of Human Serum Transferrin by Quantum Chemical Calculations. Org. Biomol. Chem., 2022, 20, 8766-8774.

  1. Bali, S. K.; Marion, A.; Ugur, I.; Dikmenli, A. K.; Catak, S.; Aviyente, V. Activity of Topotecan toward the DNA/Topoisomerase I Complex: A Theoretical Rationalization. Biochemistry, 2018, 57(9), 1542-1551.

  2. Kilic, H.; Bayindir, S.; Erdogan, E.; Agopcan Cinar, S.; Konuklar, F. A. S.; Bali, S. K.; Saracoglu, N.; Aviyente, V. Bismuth nitrate-promoted disproportionative condensation of indoles with cyclohexanone: a new- type azafulvenium reactivity of indole. New J. Chem., 2017, 41(18), 9674-9687.