Computational Scientist
Computational Scientist

Biography

Dr. Bojana Ginovska has been a research scientist at Pacific Northwest National Laboratory since 2009. She obtained her MS in Scientific Computation and PhD in Material Science from Washington State University. She is a Deputy Director for the Institute for Interfacial Catalysis, and  Team Lead for Physical Biosciences in the Catalysis Science Group in the Physical Sciences Division. She is also a co-PI on DOE BES-funded projects in Catalysis, Physical Biosciences, and Materials science, as well as an NIH project on enamel formation. Her research focuses on computational studies of enzymatic reactions and homogeneous and bioinspired catalysts for energy applications. She also works on development and characterization of materials for H2 storage and protein-induced biomineralization processes. She is an expert in QM, QM/MM, and MD simulations.  She has published over 60 peer-reviewed articles, including publications in Science, JACS,  and Angewandte Chemie, and 2 book chapters.

Research Interest

  • Biochemistry
  • Biomimetics
  • Catalysis
  • Computational chemistry
  • Density functional theory
  • Enzymes
  • Molecular dynamics
  • Quantum chemistry
  • Statistical mechanics
  • Theoretical and computational chemistry

Education

  • MS in Computer Science, Washington State University
  • BS in Computer Science, Washington State University

Publications

2025

  • B. S. A. Gedara, P. S. Rice, P. E. Evans, D. Baranowski, M. A. Sharp, T. Autrey, B. Ginovska, Z. Dohnálek, Z. Novotny. 2025. "Thermodynamic Stability and Site-Specific Distribution of Graphitic and Pyridinic Nitrogen in Graphene Moiré on Ru(0001)". Adv. Mater. Interfaces, 12, 2500142. https://doi.org/10.1002/admi.202500142
  • David E. Ryan, Jack T. Fuller III, Evan A. Patrick, Jeremy D. Erickson, Amy L. Speelman, Timothy G. Carroll, Gregory K. Schenter, Bojana Ginovska, Simone Raugei, R. Morris Bullock, and Ba L. Tran. 2025. "Mechanistic Insights into Molecular Copper Hydride Catalysis: the Kinetic Stability of CuH Monomers toward Aggregation is a Critical Parameter for Catalyst Performance." Journal of the American Chemical Society 2025 147 (17), 14280-14298. DOI: 10.1021/jacs.4c17955
  • Bojana Ginovska, Simone Raugei, Stephen W. Ragsdale, Christopher Ohmer, and Ritimukta Sarangi. 2025. "Structural and Mechanistic Advances in the Chemistry of Methyl-Coenzyme M Reductase (MCR)." Accounts of Chemical Research 2025 58 (6), 824-833. DOI: 10.1021/acs.accounts.4c00730

2024

  • Sebastian T. Mergelsberg, Hoshin Kim, Garry W. Buchko, Bojana Ginovska. 2024. "SAXS of murine amelogenin identifies a persistent dimeric species from pH 5.0 to 8.0." Journal of Structural Biology, Vol. 216, Issue 4, 108131, DOI: 10.1016/j.jsb.2024.108131.
  • Trevino, R.E., Fuller, J.T., Reid, D.J. et al. 2024. "Understanding the role of negative charge in the scaffold of an artificial enzyme for CO2 hydrogenation on catalysis." J Biol Inorg Chem 29, 625–638. DOI: 10.1007/s00775-024-02070-0
  • P. S. Rice, G. Lee, B. Schwartz, T. Autrey, B. Ginovska. 2024. "Leveraging Curvature on N-Doped Carbon Materials for Hydrogen Storage." Small 2024, 20, 2310162. https://doi.org/10.1002/smll.202310162
  • Jocelyn A. Richardson, Hoshin Kim, Joshua J. Kas, Xiao You, Amity Andersen, Bojana Ginovska, Arunima Bhattacharjee, Ritimukta Sarangi; X-ray absorption spectroscopy and theoretical investigations of the effect of extended ligands in potassium organic matter interaction. J. Chem. Phys. 28 January 2024; 160 (4): 044114. DOI: 10.1063/5.0183603
  • Tran, L. Ba, Fuller, T. Jack, Erickson, Jeremy, Ginovska, Bojana and Raugei, Simone. 2024. "Direct observation of B-alkynyl eliminations from unstrained propargylic alkoxide Cu(I) complexes by C-C bond cleavage." Chem. Sci., 2024,15, 17481-17489. DOI: 10.1039/D4SC02982H.

2023

  • Cort, John, Ginovska, Bojana, Lewis, Norman, Shaw, Jared, El Khoury, Irina, & Zhou, Mowei (2023). "Data for EMSL Project" 50427 from February 2023. DOI: 10.25582/data.2023-02.2746996/1957295
  • Sandra D. Taylor, Jinhui Tao, Yongsoon Shin, Garry W. Buchko, Alice Dohnalkova, Jack Grimm, Barbara J. Tarasevich, Bojana Ginovska, Wendy J. Shaw, Arun Devaraj. 2023. "Resolving protein-mineral interfacial interactions during in vitro mineralization by atom probe tomography." Materials Today Advances, Vol. 18, 100378, DOI: 10.1016/j.mtadv.2023.100378.
  • Bojana Ginovska, Oliver Y. Gutiérrez, Abhi Karkamkar, Mal-Soon Lee, Johannes A. Lercher, Yue Liu, Simone Raugei, Roger Rousseau, and Wendy J. Shaw. 2023. "Bioinspired Catalyst Design Principles: Progress in Emulating Properties of Enzymes in Synthetic Catalysts" ACS Catalysis 13 (18), 11883-11901. DOI: 10.1021/acscatal.3c00320.
  • Sarangi, Ritimukta and Abernathy, Macon J. and Richardson, Jocelyn and Bone, Sharon and Andersen, Amity and You, Sherry and Kim, Hoshin and Ginovska, Bojana and Kas, Joshua J. 2023. "Deeper Insights into Calcium and Potassium Biogeochemical Cycles from Theory Backed X-ray Spectroscopy: An SSRL-EMSL Collaboration". AGU Fall Meeting Abstracts. https://ui.adsabs.harvard.edu/abs/2023AGUFM.B32A..03S

2022

  • Nayyar I.H., B. Ginovska, M.E. Bowden, G.M. Edvenson, B.L. Tran, and S. Autrey. 2022. "Analysis of intermediates and products from the dehydrogenation of Mg(BH4)2."Journal of Physical Chemistry A 126, no. 3:444-452. PNNL-SA-168448. doi:10.1021/acs.jpca.1c09690

2021

  • Fantuzzi F., M.A. Nascimento, B. Ginovska, R.M. Bullock, and S. Raugei. 2021. "Splitting of Multiple Hydrogen Molecules by Bioinspired Diniobium Metal Complexes: A DFT Study."Dalton Transactions 50, no. 3:840-849. PNNL-SA-146919. doi:10.1039/D0DT03411H
  • Huang Q., M. Tokmina-Lukaszewska, L.E. Johnson, H. Kallas, B. Ginovska, L.C. Seefeldt, and B.P. Bothner, et al. 2021. "Mechanical Coupling in the Nitrogenase Complex."PLoS Computational Biology 17, no. 3:e1008719. PNNL-SA-154305. doi:10.1371/journal.pcbi.1008719
  • Patwardhan A., R. Sarangi, B. Ginovska, S. Raugei, and S. Ragsdale. 2021. "Nickel-Sulfonate Mode of Substrate Binding for Forward and Reverse Reactions of Methyl-SCoM Reductase Suggest a Radical Mechanism Involving Long Range Electron Transfer." Journal of the American Chemical Society 143, no. 14:5481-5496. PNNL-SA-160026. doi:10.1021/jacs.1c01086
  • Zhou M., J.A. Laureanti, C. Bell, M. Kwon, Q. Meng, I.V. Novikova, and D.G. Thomas, et al. 2021. "De novo Sequencing and Native Mass Spectrometry Reveals Hetero-Association of Dirigent Protein Homologs and Potential Interacting Proteins in Forsythia × intermedia."Analyst 146, no. 24:7670-7681. PNNL-SA-159904. doi:10.1039/D1AN01476E

2020

  • Artz J.H., O.A. Zadvornyy, D. W. Mulder, S. M. Keable, A. E. Cohen, M. W. Ratzloff, S. G. Williams, B. Ginovska, et al. 2020. “Tuning Catalytic Bias of Hydrogen Gas Producing Hydrogenases.”  Journal of the American Chemical Society, 142 (3), 1227-1235. PNNL-SA-140081. DOI: 10.1021/jacs.9b08756
  • Bowden M.E., B. Ginovska, M.O. Jones, A.J. Karkamkar, A.J. Ramirez-Cuesta, L.L. Daemen, and G.K. Schenter, et al. 2020. "Heterolytic Scission of Hydrogen Within a Crystalline Frustrated Lewis Pair." Inorganic Chemistry 59, no. 20:15295-15301. PNNL-SA-154933. doi:10.1021/acs.inorgchem.0c02290
  • Dimitrievska M., M.M. Chong, M.E. Bowden, H. Wu, W. Zhou, I.H. Nayyar, and B. Ginovska, et al. 2020. "Structural and reorientational dynamics of tetrahydroborate (BH4 -) and tetrahydrofuran (THF) in a Mg(BH4)2·3THF adduct: neutron-scattering characterization."Physical Chemistry Chemical Physics. PCCP 22, no. 1:368-378. PNNL-SA-141423. doi:10.1039/C9CP03311D
  • Laureanti J.A., B. Ginovska, G.W. Buchko, G.K. Schenter, M.A. Hebert, O. Zadvornyy, and J. Peters, et al. 2020. "A Positive Charge in the Outer Coordination Sphere of an Artificial Enzyme Increases CO2 Hydrogenation."Organometallics 39, no. 9:1532-1544. PNNL-SA-149994. doi:10.1021/acs.organomet.9b00843
  • Laureanti J.A., J.M. Brandi-Lozano, E.C. Offor, D.W. Engel, R.J. Rallo Moya, B. Ginovska, and X. Martinez, et al. 2020. "Visualizing biomolecular electrostatics in virtual reality with UnityMol-APBS."Protein Science 29, no. 1:237-246. PNNL-SA-146891. doi:10.1002/pro.3773
  • Wiedner E.S., A. Andersen, B. Ginovska, and N. Govind. 2020. Artificial Photosynthesis with Next Generation Molecular Catalysts. PNNL-30461. Richland, WA: Pacific Northwest National Laboratory. Artificial Photosynthesis with Next Generation Molecular Catalysts

2019

  • Johnson L.E., B. Ginovska, A.W. Fenton, and S. Raugei. 2019. "Chokepoints in Mechanical Coupling Associated with Allosteric Proteins: The Pyruvate Kinase Example."Biophysical Journal 116, no. 9:1598-1608. PNNL-SA-140742. doi:10.1016/j.bpj.2019.03.026

2018

  • Jayasinha Arachchige R.M., S.D. Burton, J. Lu, B. Ginovska, L.K. Harding, M.E. Taylor, and J. Tao, et al. 2018. "Solid-State NMR Identification of Intermolecular Interactions in Amelogenin Bound to Hydroxyapatite."Biophysical Journal 115, no. 9:1666-1672. PNNL-SA-131727. doi:10.1016/j.bpj.2018.08.027
  • Keable S.M., O. Zadvornyy, L.E. Johnson, B. Ginovska, A.J. Rasmussen, K. Danyal, and S. Raugei, et al. 2018. "Structural characterization of the P1+ intermediate state of the P-cluster of nitrogenase." Journal of Biological Chemistry 293, no. 25:9629-9635. PNNL-SA-132325. doi:10.1074/jbc.RA118.002435

2016

  • Cardenas A.J., B. Ginovska-Pangovska, N. Kumar, J. Hou, S. Raugei, M.L. Helm, and A.M. Appel, et al. 2016. "Controlling Proton Delivery with Catalyst Structural Dynamics."Angewandte Chemie International Edition 55, no. 43:13509-13513. PNNL-SA-115082. doi:10.1002/anie.201607460
  • Cornish A.J., B. Ginovska-Pangovska, A. Thelen, J.C. Da Silva, T.A. Soares, S. Raugei, and M. Dupuis, et al. 2016. "Single Amino Acid Modifications Reveal Additional Controls on the Proton Pathway of [FeFe]-hydrogenase."Biochemistry 55, no. 22:3165-3173. PNNL-SA-111944. doi:10.1021/acs.biochem.5b01044
  • Dutta A., B. Ginovska-Pangovska, S. Raugei, J.A. Roberts, and W.J. Shaw. 2016. "Optimizing Conditions for Utilization of an H2 Oxidation Catalyst with Outer Coordination Sphere Functionalities."Dalton Transactions 45, no. 24:9786-9793. PNNL-SA-107665. doi:10.1039/C6DT00280C
  • Ginovska-Pangovska B., S. Raugei, and W.J. Shaw. 2016. "Molecular Dynamics Studies of Proton Transport in Hydrogenase and Hydrogenase Mimics."In Methods in Enzymology: Computational Approaches for Studying Enzyme Mechanism Part B, edited by GA Voth. 73-101. Cambridge, Massachusetts:Academic Press. PNNL-SA-114509. doi:10.1016/bs.mie.2016.05.044
  • Priyadarshani N., A. Dutta, B. Ginovska-Pangovska, G.W. Buchko, M.J. O'Hagan, S. Raugei, and W.J. Shaw. 2016. "Achieving Reversible H2/H+ Interconversion at Room Temperature with Enzyme-Inspired Molecular Complexes: A Mechanistic Study."ACS Catalysis 6, no. 9:6037-6049. PNNL-SA-115312. doi:10.1021/acscatal.6b01433
  • Reback M.L., B. Ginovska-Pangovska, G.W. Buchko, A. Dutta, N. Priyadarshani, B.L. Kier, and M.L. Helm, et al. 2016. "Investigating the role of chain and linker length on the catalytic activity of an H2 production catalyst containing a b-hairpin peptide."Journal of Coordination Chemistry 69, no. 11-13:1730-1747. PNNL-SA-116292. doi:10.1080/00958972.2016.1188924
  • Shin Y., W. Liu, B. Schwenzer, S. Manandhar, D.G. Chase-Woods, M.H. Engelhard, and R. Devanathan, et al. 2016. "Graphene oxide membranes with high permeability and selectivity for dehumidification of air."Carbon 106. PNNL-SA-112915. doi:10.1016/j.carbon.2016.05.023
  • Wongnate T., D. Sliwa, B. Ginovska-Pangovska, D.M. Smith, M.W. Wolf, N. Lehnert, and S. Raugei. 2016. "The Radical Mechanism of Biological Methane Synthesis by Methyl-Coenzyme M Reductase."Science 352, no. 6288:953-958. PNNL-SA-114957. doi:10.1126/science.aaf0616

2015

  • Ginovska-Pangovska B., T. Autrey, K.K. Parab, M.E. Bowden, R.G. Potter, and D.M. Camaioni. 2015. "Heterolysis of H2 Across a Classical Lewis Pair, 2,6-Lutidine-BCl3: Synthesis, Characterization, and Mechanism."Chemistry - A European Journal 21, no. 4:15713-15719. PNNL-SA-105055. doi:10.1002/chem.201501899
  • Ginovska-Pangovska B., T. Autrey, K.K. Parab, M.E. Bowden, R.G. Potter, and D.M. Camaioni. 2015. "Heterolysis of H2 Across a Classical Lewis Pair, 2,6-Lutidine·BCl3: Synthesis, Characterization and Mechanism."Chemistry - A European Journal 21, no. 44:15713-15719. PNNL-SA-109925. doi:10.1002/chem.201501899
  • Priyadarshani N., B. Ginovska-Pangovska, J.T. Bays, J.C. Linehan, and W.J. Shaw. 2015. "Photoswitching a Molecular Catalyst to Regulate CO2 Hydrogenation."Dalton Transactions 44, no. 33:14854-14864. PNNL-SA-109951. doi:10.1039/c5dt01649e

2014

  • Ginovska-Pangovska B., A. Dutta, M.L. Reback, J.C. Linehan, and W.J. Shaw. 2014. "Beyond the Active Site: The Impact of the Outer Coordination Sphere on Electrocatalysts for Hydrogen Production and Oxidation."Accounts of Chemical Research 47, no. 8:2621-2630. PNNL-SA-102313. doi:10.1021/ar5001742
  • Ginovska-Pangovska B., M. Ho, J.C. Linehan, Y. Cheng, M. Dupuis, S. Raugei, and W.J. Shaw. 2014. "Molecular Dynamics Study of the Proposed Proton Transport Pathways in [FeFe]-Hydrogenase."Biochimica et Biophysica Acta--Bioenergetics 1837, no. 1:131-138. PNNL-SA-94298. doi:10.1016/j.bbabio.2013.08.004
  • Reback M.L., G.W. Buchko, B.L. Kier, B. Ginovska-Pangovska, Y. Xiong, S. Lense, and J. Hou, et al. 2014. "Enzyme Design From the Bottom Up: An Active Nickel Electrocatalyst with a Structured Peptide Outer Coordination Sphere."Chemistry - A European Journal 20, no. 6:1510-1514. PNNL-SA-96857. doi:10.1002/chem.201303976

2013

  • Dang L.X., X. Sun, B. Ginovska-Pangovska, H.V. Annapureddy, and T.B. Truong. 2013. "Understanding ion-ion interactions in bulk and aqueous interfaces using molecular simulations."Faraday Discussions 160, no. 0:151-160. PNNL-SA-87569. doi:10.1039/c2fd20093g
  • Reback M.L., B. Ginovska-Pangovska, M. Ho, A. Jain, T.C. Squier, S. Raugei, and J.A. Roberts, et al. 2013. "The Role of a Dipeptide Outer-Coordination Sphere on H2 -Production Catalysts: Influence on Catalytic Rates and Electron Transfer."Chemistry - A European Journal 19, no. 6:1928-1941. PNNL-SA-89749. doi:10.1002/chem.201202849

2012

  • Camaioni D.M., B. Ginovska-Pangovska, G.K. Schenter, S.M. Kathmann, and T. Autrey. 2012. "Analysis of the Activation and Heterolytic Dissociation of H2 by Frustrated Lewis Pairs: NH3/BX3 (X = H, F, and Cl)."Journal of Physical Chemistry A 116, no. 26:7228-7237. PNNL-SA-85092. doi:10.1021/jp3039829
  • Dang L.X., B.T. Truong, and B. Ginovska-Pangovska. 2012. "Note: Interionic Potentials of Mean Force for Ca2+-Cl- in Polarizable Water."Journal of Chemical Physics 136, no. 12:Article No. 126101. PNNL-SA-85258. doi:10.1063/1.3697840
  • Jain A., G.W. Buchko, M.L. Reback, M.J. O'Hagan, B. Ginovska-Pangovska, J.C. Linehan, and W.J. Shaw. 2012. "Active Hydrogenation Catalyst with a Structured, Peptide-Based Outer-Coordination Sphere."ACS Catalysis 2, no. 10:2114-2118. PNNL-SA-88862. doi:10.1021/cs3004177
  • Kangas L.J., T.O. Metz, G. Isaac, B.T. Schrom, B. Ginovska-Pangovska, L. Wang, and L. Tan, et al. 2012. "In Silico Identification Software (ISIS): A Machine Learning Approach to Tandem Mass Spectral Identification of Lipids."Bioinformatics 28, no. 13:1705-1713. PNNL-SA-85694. doi:10.1093/bioinformatics/bts194
  • Raugei S., S. Chen, M. Ho, B. Ginovska-Pangovska, R.J. Rousseau, M. Dupuis, and D.L. DuBois, et al. 2012. "The Role of Pendant Amines in the Breaking and Forming of Molecular Hydrogen Catalyzed by Nickel Complexes."Chemistry - A European Journal 18, no. 21:6493-6506. PNNL-SA-83517. doi:10.1002/chem.201103346

2011

  • Ginovska-Pangovska B., D.M. Camaioni, and M. Dupuis. 2011. "About the Barriers to Reaction of CCl4 with HFeOH and FeCl2."Journal of Physical Chemistry A 115, no. 31:8713-8720. PNNL-SA-71746. doi:10.1021/jp2019928
  • Schrom B.T., L.J. Kangas, B. Ginovska, T.O. Metz, and J.H. Miller. 2011. "Charge Prediction of Lipid Fragments in Mass Spectrometry."In 10th International Conference on Machine Learning and Applications and Workshops (ICMLA 2011), December 18-21, 2011, Honolulu, Hawaii, 2, 186-188. Piscataway, New Jersey:IEEE. PNNL-SA-79072. doi:10.1109/ICMLA.2011.45

2009

  • Camaioni D.M., B. Ginovska, and M. Dupuis. 2009. "Modeling the Reaction of Fe Atoms with CCl4."Journal of Physical Chemistry C 113, no. 5:1830-1836. PNNL-SA-61537.

2008

  • Ginovska B., D.M. Camaioni, and M. Dupuis. 2008. "The H2O2+OH -> HO2+H2O reaction in aqueous solution from a charge-dependent continuum model of solvation."Journal of Chemical Physics 129, no. 1:Article Number: 014506. PNNL-SA-60053.
  • Ginovska B., D.M. Camaioni, M. Dupuis, C.A. Schwerdtfeger, and Q. Gilcrease. 2008. "Charge-Dependent Cavity Radii for an Accurate Dielectric Continuum Model of Solvation with Emphasis on Ions: Aqueous Solutes with Oxo, Hydroxo, Amino, Methyl, Chloro, Bromo and Fluoro Functionalities."Journal of Physical Chemistry A 112, no. 42:10604-10613. PNNL-SA-61154. doi:10.1021/jp804092v

2007

  • Ginovska B., D.M. Camaioni, and M. Dupuis. 2007. "Reaction Pathways and Excited States in H2O2+OH -> HO2+H2O : A New ab initio Investigation." Journal of Chemical Physics 127, no. 8:084309, 1-9. PNNL-SA-54685. doi:10.1063/1.2755765