Education and Current Positions

  • Associate Professor, Department of Chemistry, Whitman College, WA (2017-present)
  • Assistant Professor, Department of Chemistry, Whitman College, WA (2011-2017)
  • Visiting Assistant Professor, Department of Chemistry, Whitman College, WA (2010-11)
  • Postdoctoral Research Associate, Montana State University, Bozeman, MT (2005-10)
  • Ph.D in Chemistry, The University of Montana, Missoula, MT (2000-05)
  • B. Sc. (Honors) in Chemistry, Jahangirnagar University, Dhaka, Bangladesh (1998)

Honors and Awards

  • Outstanding Foreign Student Award from The University of Montana, 2005
  • Diversity Student Achievement Award from The University of Montana, 2005
  • Bertha Morton Scholarship for outstanding graduate student from The University of Montana, 2002
  • Lola Walsh Anacker Scholarship for outstanding female graduate student from the Department of Chemistry, The University of Montana, 2002

Teaching Experience

Whitman College, Walla Walla, Washington (2010-present)

  • General Chemistry (CHEM-125, CHEM-126)
  • Organic Chemistry Laboratory I & II (CHEM-251 and CHEM-252)
  • Advance Inorganic Chemistry (CHEM-360)
  • Advanced Synthesis (CHEM-370)
  • Biochemistry (BBMB-325)
  • Computational Biochemistry (CHEM-425)

Montana State University, Bozeman, Montana (2009-10)

  • Introduction to Organic and Biochemistry (CHMY-123)
  • Principles of Biochemistry (BCHM-340)
  • Supervised REU students on protein expression and purification and it’s characterization via different spectroscopic techniques

Teaching Assistant at The University of Montana, Missoula, MT (2000-05)

  • General and Inorganic, Organic and Biochemistry, Organic Chemistry and Inorganic Chemistry lab
  • Responsible for: Recitation and discussion sections, grading lab reports and exams for General and Inorganic, Organic and Biochemistry, leading small group discussion section for Organic Chemistry, and assisting with spectroscopic characterization of inorganic complexes for Inorganic Chemistry Lab.

Research Experience

Max Planck Institute for Chemical Energy Conversion, Mülheim an der Ruhr, Germany (Feb-May, 2014)

  • QM/MM model development and implementation on CODH enzyme. Mentors: Dr. Marius Retegan and Prof. Frank Neese.

Whitman College, Walla Walla, Washington, WA (2011-present)

  • Working on the active site models of Mo-Cu containing CO dehydrogenase using QM and QM/MM simulations.
  • Working on the biomimetic synthesis of Mo-Cu model complexes.
  • Analyzing electronic structure of Co and Ni-model complexes (collaborative work with Prof. Timothy Machonkin, Whitman college)

Montana State University, Bozeman, Bozeman, MT (2005-2010)

  • Worked on the active site modeling of Cu-protein using QM calculation. 
  • Experience in protein expression and purification and it’s characterization via different spectroscopic techniques (XAS, UV/VIS, CD/MCD, EPR)

The University of Montana, Missoula, MT (2001-2005)

  • Experienced in organometallic synthesis, inert atmosphere glove box, cyclic voltammetry, various spectroscopic techniques (NMR, UV/VIS and FTIR)
  • Worked on the electronic structure of organometallic system using DFT calculation

Professional Association

  • American Chemical Society
  • Society of Biological Inorganic Chemistry

Reviewer

  • Analytical biochemistry
  • ASME International Mechanical Engineering Congress and Exposition
  • Journal of Cluster Science

Funded Research

  • Co-PI on a RUI National Science Foundation Grant: Tim Machonkin, Doug Juers, and Dalia Rokhsana, The Sources of Substrate Specificity in Hydroquinone Dioxygenases, $385,400 (Sept.1, 2015 - August 31, 2018)

  • Principal Investigator, Murdock College Research Program for Natural Sciences ($57,600 plus $14,400 matching funds from Whitman College), March 2015 "Realistic computational and synthetic models for structure/function studies of Mo-Cu containing carbon monoxide dehydrogenase"

  • Louis B. Perry Student-Faculty Research Award with Morgan Dienst and Jacob O’Conner ($8500), Whitman College, June 2014. “QM/MM Investigation of Mo-Containing Carbon Monoxide Dehydrogenase”

  • Louis B. Perry Faculty-Student Summer Research Award ($8500): Daniel Ellis & Morgan Dienst, Summer, 2013. Computational Modeling and Biomimetic Synthesis of the Active Site of Carbon Monoxide Dehydrogenase

  • Louis B. Perry Faculty/Student Research Award ($8500) with student Morgan Dienst, Summer, 2012. Computational Modeling and Biomimetic Synthesis of the Active Site of Carbon Monoxide Dehydrogenase.

  • Principal Investigator, HHMI grants ($5000) for Gus Friedman (Whitman Class of 2013) and Daniel Ellis (Whitman Class of 2014), Summer, 2012. Computational Modeling and Biomimetic Synthesis of the Active Site of Carbon Monoxide Dehydrogenase.

Publications

  1. Cowley, R.E.; Cirera, J.; Qayyum, M. F.; Rokhsana, D.; Hedman, B.; Hodgson, K. O.; Dooley, D.M.; Solomon, E. I. Structure of the Reduced Copper Active Site in Pre-Processed Galactose Oxidase: Ligand Tuning for One-Electron O2 Activation in Cofactor Biogenesis, Journal of American Chemical Society, 2016, 138 (40), 13219-13229 (DOI: 10.1021/jacs.6b05792) 

  2. Rokhsana, D.; Large, T.; Dienst, M.; Retegan, M., Neese, F. A realistic in silico model for structure/function studies of molybdenum-copper CO dehydrogenase, Journal of Biological Inorganic Chemistry, 2016, 21(4), 491-499 (DOI: 10.1007/s00775-016-1359-6)

  3. Schofield, J. A., Brennessel, W. W., Urnezius, E., Rokhsana, D., Boshart, M. D., Juers, D. H., Holland, P. L. and Machonkin, T. E. (2015), Metal–Halogen Secondary Bonding in a 2,5-Dichlorohydroquinonate Cobalt(II) Complex: Insight into Substrate Coordination in the Chlorohydroquinone Dioxygenase PcpA. European Journal of Inorganic Chemistry, 2015: 4643–4647.

  4. Machonkin, T. E.; Boshart, M. D.; Schofield, J. A.; Rodriguez, M. M.; Grubel, K.; Rokhsana, D.; Brennessel, W. W.; Holland, P. L. Structural and Spectroscopic Characterization of Iron(II), Cobalt(II), and Nickel(II) Ortho-Dihalophenolate Complexes: Insights into Metal-Halogen Secondary Bonding, Inorganic Chemistry, (2014), 53(18), 9837-9848.

  5. Rokhsana, D.; Howells, A. E.; Dooley, D. M.; Szilagyi, R. K. The Role of the Tyr-Cys Crosslink to the active site properties of galactose oxidase. Inorganic Chemistry, 2012, 51(6), 3513-3512.

  6. Rokhsana, D.; Shepard, E. M,; Brown, D. E.; Dooley, D. M. Amine Oxidase and Galactose Oxidase, in Copper-Oxygen Chemistry (eds K. D. Karlin and S. Itoh), 2011, John Wiley & Sons, Inc., Hoboken, NJ, USA. doi: 10.1002/9781118094365.ch3.

  7. Begum, N.; Hyder, M. L.; Hassan, M. R.; Kabir, S. E.; Bennett, D. W.; Haworth, D. T.; Siddiquee, T. A.; Rokhsana, D.; Sharmin, A.; Rosenberg, E. Facile E-E and E-C bond activation of PhEEPh (E = Te, Se, S) by ruthenium carbonyl clusters: Formation of Di- and triruthenium complexes bearing bridging dppm and phenylchalcogenide and capping chalcogenido ligands. Organometallics, 2008, 27, 1550-1560.

  8. Rokhsana, D.; Dooley, D. M.; Szilagyi, R. K. Systematic development of computational models for the catalytic site in galactose oxidase: impact of outer-sphere residues on the geometric and electronic structures. Journal of Biological Inorganic Chemistry, 2008, 13, 371-383.

  9. Rokhsana, D.; Dooley, D. M.; Szilagyi, R. K. Structure of the oxidized active site of galactose oxidase from realistic in silico models. Journal of the American Chemical Society, 2006, 128(49), 15550-15551.

  10. Begum, N.; Hyder, Md. I.; Kabir, S. E.; Hossain, G. M. G.; Nordlander, E.; Rokhsana, D; Rosenberg, E. Dithiolate complexes of manganese and rhenium: X-ray structure and properties of an unusual mixed valence cluster Mn3(CO)6(m-h2-SCH2CH2CH2S)3. Inorganic Chemistry, 2005, 44(26), 9887-9894.

  11. Mottalib, Md. A.; Begum, N.; Abedin, S. M. T.; Akter, T.; Kabir, S. E.; Miah, Md. A.; Rokhsana, D.; Rosenberg, E.; Hossain, G. M. G.; Hardcastle, K. I. Reactions of electron-deficient triosmium clusters with diazomethane: electrochemical properties and computational studies of charge distribution. Organometallics, 2005, 24(20), 4747-4759.

  12. Kabir, S. E.; Miah, Md. A.; Sarker, N. C.; Hossain, G. M. G.; Hardcastle, K. I.; Rokhsana, D.; Rosenberg, E. Reactions of the unsaturated triosmium cluster [(μ-H) Os3(CO)8 (Ph2PCH2P(Ph)C6H4)] with HX (X = Cl, Br, F, CF3CO2,CH3CO2): X ray structures of [(μ-H)Os3 (CO)71-Cl)( μ -Cl)2(μ -dppm)], [(μ-H)2Os3(CO)8(Ph2PCH2P(Ph)C6H4)]+[CF3O]- and the two isomers of [(μ-H)Os3(CO)8(μ-Cl)(μ-dppm)]. Journal of Organometallic Chemistry, 2005, 690, 3044-3053.

  13. Begum, N,; Deeming, A.; Islam, M.; Kabir, S.E.; Rokhsana, D.; Rosenberg, E. Reactions of benzothiazolide triosmium clusters with tetramethylthiourea. Journal of Organometallic Chemistry, 2004, 689(16), 2633-2640.

  14. Nervi, C.; Gobetto, R.; Milone, L.; Viale, A.; Rosenberg, E.; Spada, F.; Rokhsana, D.; Fiedler , J. “Solution properties, electrochemical behavior and protein interactions of water soluble triosmium carbonyl clusters” Journal of Organometallic Chemistry, 2004, 689(10), 1796-1805.

  15. Rosenberg, E.; Rokhsana, D.; Nervi, C.; Gobetto, R.; Milone, L.;, Viale, A;, Fiedler, J.;, Botavina, M. A. Synthesis, reduction chemistry, and spectroscopic and computational studies of isomeric quinoline carboxaldehyde triosmium clusters. Organometallics, 2004, 23(2), 215-223.

  16. Nervi, C., Gobetto, R.; Milone, L.; Viale, A.; Rosenberg, E.; Rokhsana, D.; Fiedler, J. Spectroscopic and computational investigations of stable radical anions of triosmium benzoheterocycle clusters Chemistry-A European Journal, 2003, 9(23), 5749-5756.

  17. Rosenberg, E.; Abedin, M. J.; Rokhsana, D.; Viale, A.; Dastru, W.; Gobetto, R.; Milone, L.; Hardcastle, K. Ligand dependent structural changes in the acid-base chemistry of electron deficient benzoheterocycle triosmium clusters. Inorganic Chimica Acta, 2002, 334, 343-354.

  18. Rosenberg, E.; Abedin, M.J.; Rokhsana, D.;Osella, D.; Milone, L.; Nervi, C.; Fiedler, J. The electrochemical behavior of electron deficient benzoheterocycle triosmium clusters Inorganic Chimica Acta, 2000, 300-302, 769-777.

Invited Talks

  1. Rokhsana, D. "Computational Studies of CO Dehydrogenase: Insights from QM and QM/MM simulations" Gonzaga University, Spokane, WA (April, 2016).

  2. Rokhsana, D. “Carbon Monoxide dehydrogenase with a unique Mo-Cu center: Structural insights from QM and QM/MM models” 69th NORM-ACS, Missoula, Montana (June, 2014).

  3. Rokhsana, D. Computational approach for evaluating the active site structure of metalloenzymes: Key consideration in modeling. Jahangirnagar University Dhaka, Bangladesh (August, 2011).

  4. Rokhsana, D. In silico modeling of the active site structures of Cu-proteins: What are the key elements?. Organized by Center for Biomolecular Structure and Dynamics, The University of Montana, Missoula, MT (October 2009).

Presentations

  1. Rokhsana, D.; Large, T.; Dienst, M.; Retegan, M.; Neese, F. Study of water splitting at the Mo-Cu center of carbon monoxide dehydrogenase using realistic in silico models, (Oral) International Chemical Congress of the Pacific Basin Societies (PacifiChem), December 15-20, 2015, Honolulu, HI.

  2. Rokhsana, D.; Large, T.; Dienst, M.; Retegan, M.; Neese, F. Study of molybdenum-containing carbon monoxide dehydrogenase using QM and QM/MM methods, (Oral) American Chemical Society National Meeting, August 2014, San Francisco, CA.

  3. Rokhsana, D.; Large, T.; Dienst, M. Computational understanding of the active site of Molybdenum-containing Carbon monoxide Dehydrogenase. International Conference on Biological Inorganic Chemistry, Grenoble, France, July 22-26, 2013.

  4. Rokhsana, D.;Dooley, D. M.; Szilagyi, R. K. Spectroscopic and theoretical investigations of the role of Tyr-Cys crosslink in galactose oxidase. Symposium on Advance Biological Inorganic Chemistry, Mumbai, India, November 4-7, 2009.

  5. Rokhsana, D,; Dooley, D. M.; Szilagyi, R. K. Impact of the Tyr-Cys crosslink and the outer-sphere residues on the structures for the catalytic site in galactose oxidase. ACS National Meeting, Salt lake city, UT, March 2009.

  6. Rokhsana,D.; Dooley, D. M.; Szilagyi, R. K. Impact of the Tyr-Cys crosslink and the outer-sphere residues on the structures for the catalytic site in galactose oxidase. Metals in Biology, Ventura, CA, Jan 2009.

  7. Rokhsana, D.; Dooley, D. M., Szilagyi, R.K. Systematic development of computational models for the catalytic site in galactose oxidase: impact of outer-sphere residues on the geometric and electronic structures. International Symposium of Bio-Organometallic Chemistry, Missoula, MT, July 2008.

  8. Rokhsana, D.; Dooley, D. M.; Szilagyi, R. K. Structure of the oxidized active site of galactose oxidase from realistic in silico models” ACS Montana Section meeting, Butte, MT, April 2007.

  9. Rokhsana, D.; Rosenberg, E. Spectroscopic investigation of the chemically reduced 4-quinoline carboxaldehyde triosmium clusters. 58th ACS Northwest Regional Meeting, Bozeman, MT, June 2003.

  10. Rokhsana, D.; Rosenberg, E.; Nervi, C.; Hardcastle, K.I. Spectroscopic studies of triosmium benzoheterocycle radical anions. 57th ACS Northwest Regional Meeting, Spokane, WA, June 2002.

  11. Rokhsana, D.; Rosenberg, E;, Nervi, C.; Hardcastle, K.I. Spectroscopic studies of triosmium benzoheterocycle radical anions. ACS Montana Section meeting Butte, MT, April 2002.

  12. Rokhsana, D.; Rosenberg, E. Heterocyclic ligand cleavage of electron deficient benzoheterocycle triosmium clusters 56th ACS Northwest Regional Meeting, Seattle, WA, June 2001.

  13. Rokhsana, D; Rosenberg, E. Heterocyclic ligand cleavage of electron deficient benzoheterocycle triosmium clusters ACS Montana Section meeting, Butte, MT, April 2001.