Maria Nagan | Department of Chemistry

Fellow of the American Chemical Society, Godfrey Excellence in Teaching Award, McNair Mentor Hall of Fame, Walker and Doris Allen Fellowship for Faculty Excellence

SELECTED PUBLICATIONS

1. Lauren E. Raguette, Sarah S. Gunasekera, Rebeca I. Diaz Ventura, Ethan Aminov, Jason T. Linzer, Diksha Parwana, Qin Wu, Carlos Simmerling, and Maria C. Nagan* Adjusting the Energy Profle for CH-O Interactions Leads to Improved Stability of RNA Stem-Loop Structures in MD Simualtions. J. Chem. Phys. B. , 2024, 128 (33), 7921-7933. doi.org/10.1021/acs.jpcb.4c01910
2. Jason T. Linzer, Ethan Aminov, Aalim S. Abdullah, Colleen E. Kirkup, Rebeca I. Diaz Ventura, Vinay R. Bijoor, Jiyun Jung, Sophie Huang, Chi Gee Tse, Emily Á lvarez Toucet, Hugo P. Onghai, Arghya P. Ghosh, Alex C. Grodzki, Emilee R. Haines, Aditya S. Iyer, Mark K. Khalil, Alexander P. Leong, Michael A. Neuhaus, Joseph Park, Asir Shahid, Matthew Xie, Jan M. Ziembicki, Carlos Simmerling, and Maria C. Nagan* Accurately Modeling RNA Stem-Loops in an Implicit Solvent Environment. J. Chem. Inf. Model, 2024, 64, 6092-6104. doi.org/10.1021/acs.jcim.4c00756
3. Hasan Metin Aktulga, Kellon Belfon, David S. Cerutti,Gerardo Andrés Cisneros, Vinícius Wilian D. Cruzeiro, Negin Forouzesh, Timothy J. Giese, Andreas W. Goëtz, Holger Gohlke, Saeed Izadi, Koushik Kasavajhala Mehmet C. Kaymak, Edward King, Tom Kurtzman, Tai-Sung Lee, Pengfei Li, Jian Liu, Tyler Luchko, Ray Luo, Madushanka Manathunga, Matias R. Machado, Hai Minh Nguyen, Kurt A. O’Hearn, Alexey Onufriev, Feng Pan, Sergio Pantano,Ruxi Qi, Ali Rahnamoun, Ali Risheh, Stephan Schott-Verdugo, Akhil Shajan,^s Jason Swails, Junmei Wang, Haixin Wei, Xiongwu Wu, Yongxian Wu, Shi Zhang, Shiji Zhao,Qiang Zhu, Daniel R. Roe, , Darrin M. York, David A Case, Thomas E. Cheatham, III, Adrian Roitberg,C.L. Simmerling, Maria C. Nagan* and Kenneth M. Merz, Jr.*, AmberTools23, J. Chem. Inf. Model, 2023, 63 (20), 6183-6191. doi.org/10.1021/acs.jcim.3c01153.
4. Anderson, K., Arradondo, S., Ball, K.A., Bruce, C., Gomez, M.A., He, K., Hendrickson, H., Madison, L., Ringer McDonald, A., Nagan, M.C., Scott, C.E., Soto, P., Tomlinson, A., Varner, M. and Parish, C. “The Impacts of the Molecular Education and Research Consortium in Undergraduate Computational Chemistry on the Careers of Women in Computational Chemistry” J. Chem. Inf. Model, 2022,62(24), 6316-6322. doi.org/10.1021/acs.jcim.2c00566
3. Maddula, V., Rotenberg, S. A. and Nagan, M.C. “Computational Studies of the α/ß-Tubulin Heterodimeric Interface in Microtubules: The Impact of Phosphorylation of Ser165 in α-Tubulin” Biochemistry, 2022, 61(14), 1508-1516. Cover. doi.org/10.1021/acs.biochem.2c00154
5. Nagan, M.C. “Using a Lab Wiki for Longevity and Knowledge Transfer in Undergraduate Research” International Journal of Quantum Chemistry, 2020,120 (20), e26262. doi.org/10.1002/qua.26262
6. Palermo, G.; Armacost, K.A. and Nagan, M.C. “Women Make COMP: Mentoring the Next Generation of Women in Computational Chemistry” J. Chem. Inf. Model, 2019, 59, 4061-4062. doi.org/10.1021/acs.jcim.9b00643
6. Witts, R.N.;Hopson, E.C.; Koballa, D.E.; Van Boening, T.A.; Hopkins, N.H.; Patterson, E.V. and Nagan, M.C. “Backbone-Base Interactions Critical to Quantum Stabilization of Transfer RNA Anticodon Structure” J. Phys. Chem. B, 2013, 117, 7489-7497. doi.org/10.1021/jp400084p
7. Michael, L.A.; Chenault, J.A.; Miller III, B.R.; Knolhoff, A.M. and Nagan, M.C. “Water, Shape-Recognition, Salt Bridges and Pi-Cation Interactions Differentiate Peptide Recognition of the HIV Rev-Responsive Element” J. Mol. Biol. 2009, 392, 774-786. doi.org/10.1016/j.jmb.2009.07.047
8. McCrate, N.E.; Varner, M.E.; Kim, K.I. and Nagan, M.C. “Molecular Dynamics Simulations of Human tRNA^Lys,3_UUU: The Role of Modified Bases in mRNA Recognition” Nucleic Acids Res.2006, 34, 5361-5368. doi.org/10.1093/nar/gkl580