Computational Scientist
Computational Scientist


Bojana Ginovska is a computational scientist who focuses on theoretical methodologies to investigate chemical and biochemical processes using high-performance computing. Ginovska is experienced in molecular mechanics (empirical force fields) simulations, electronic structure methods (density functional theory and wave function theories), and hybrid quantum mechanical/molecular mechanical simulation approaches. She has expertise in advanced statistical theories for free energy calculations and exploration of reaction paths in complex media.

Ginovska is Co-Principal Investigator (Co-PI) to the U.S. Department of Energy’s (DOE) Basic Energy Sciences (BES) -funded multidisciplinary biophysical program on enzymatic energy conversions, which is a synergistic effort focused on the characterization of fundamental principles at the heart of the precise energy and mass transport in enzymes. She is also a Co-PI on a core DOE-BES catalysis program aimed at developing design principles for biomimics of enzymatic active sites with peptide-based structures for the interconversion of electricity and fuels. Ginovska is a key computational contributor to a DOE Fuel Cell Technologies Office program on H2 storage characterization and validation research efforts (HySCORE and HyMARK).

Research Interest

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


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



  • 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


  • 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


  • 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


  • 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


  • 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


  • 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


  • 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


  • 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


  • 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


  • 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


  • 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


  • 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.


  • 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


  • 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