Dr. Yong Zhang

School: Schaefer School of Engineering & Science
Department: Chemistry and Chemical Biology
Building: McLean Hall
Room: 114
Phone: 201-216-5513
Fax: 201-216-8240
Email: yong.zhang@stevens.edu

1997 Ph.D. Chemistry, Nanjing University

1993 B.S. Chemistry, Nanjing University


High Accuracy Computational Chemistry

Professor Yong Zhang’s research focuses on developing and utilizing computational methods to provide accurate information to help understand and transform various kinds of substances, particularly those of broad impact on biological science and sustainable chemistry. His prior research has enabled 1) accurate predictions of ~20 widely used spectroscopic properties with theory-versus-experiment correlation coefficient R2 around 0.99; 2) accurate structure refinement and determination for active sites of ~20 metalloproteins; 3) unprecedented mechanistic details for >20 important therapeutic agents, proteins of clinical interest, and green catalysts/biocatalysts. 

His current research interests are mainly in the following two areas:

  • metalloprotein/model-mediated binding, formation, conversion, or detection of biological HNO, NO, and O2. These small molecules play vital roles in the cellular survival and signaling/regulation activities, but many structural and mechanistic details are still unknown. His group has been and will be continuously providing some unprecedented structural and mechanistic information to help advance relevant biological and biomedical research;
  • hemeprotein/model-catalyzed non-native chemical transformations. Recent experimental work has shown highly promising reactivity and selectivity results of these systems for sustainable chemistry. His group has revealed some previously unknown information regarding the electronic structures of heme carbenes and the origins of their reactivity, stereoselectivity, and chemselectivity in heme carbene transfer reactions. More research is ongoing to offer other important mechanistic information for highly reactive and selective sustainable chemical transformations.

Current Group Members


Rahul L. Khade

Graduate student:

Yang Wei               Jia-Min Chu

Undergraduate student:

Erika McCarthy      Emily McGuire       Carolyn Wang


Note: Up to 2020 Fall, a total of 15 graduate students and 29 undergraduate students have been mentored for research in this group. All graduated PhD students at Stevens have won the Outstanding Academic Achievement Award in a PhD degree. Most undergraduate students have won awards, including national level honors. Many students have top journal publications. For those who went to graduate and medical schools, they have received offers from prestigious universities such as Yale, John Hopkins, Cornell/Rochefeller/MSK, UCLA, University of Michigan, New York University, Rutgers. Some former group members have also gone to industry and academia. 


2019-present Professor, Stevens Institute of Technology

2010-2019 Associate Professor, Stevens Institute of Technology (tenured in 2015)

2007-2010 Assistant Professor, University of Southern Mississippi

2005-2007 Research Scientist, University of Illinois Urbana-Champaign

2000-2005 Postdoctoral Research Associate, University of Illinois Urbana-Champaign

1999-2000 Associate Professor, Nanjing University

Professional Societies

American Chemical Society, 2003-present
American Association for the Advancement of Science, 2007-present
Society of Biological Inorganic Chemistry, 2009-present
Society of Porphyrins and Phthalocyanines, 2009-present
Mississippi Academy of Sciences, 2009-2010
Chinese Chemical Society, 1999-2000

Selected Publications
  1. Selected 43 top journal papers from 126 published/accepted papers by 2020 August. "26 in J. Am. Chem. Soc. (most cited chemistry journal; impact factor: 14.612), 10 in Angew. Chem. Int. Ed. (second most cited chemistry journal; impact factor: 12.959), 3 in Proc. Natl. Acad. Sci. U.S.A. (third most cited multidisciplinary science journal; impact factor: 9.412), 1 in Nat. Chem. (impact factor: 21.687), 3 in ACS Catal. (impact factor: 11.350)", * indicates that Dr. Zhang is the correspondence author., The average journal impact factor of all papers published at US tenured/tenure-track positions is 8.469. The citation/IF information is from the most recent year..  (See complete list)  .
  2. Abucayon EG, Khade RL, Powell DR, Zhang Y*, Richter-Addo GB. (2019). "Not limited to Iron: A Cobalt Heme-NO Model Facilitates N-N Coupling with External NO in the Presence of a Lewis Acid to Generate N2O", Angew. Chem. Int. Ed., 58 18598-18603 .
  3. Vargas D, Khade RL, Zhang Y*, Fasan R. (2019). "Biocatalytic strategy for highly diastereo- and enantioselective synthesis of 2,3-dihydrobenzofuran based tricyclic scaffolds", Angew. Chem. Int. Ed., 58 10148-10152 .
  4. Selvan D, Prasad P, Farquhar ER, Shi Y, Crane S, Zhang Y, Chakraborty S. (2019). "Redesign of a Copper Storage Protein into an Artificial Hydrogenase", ACS Catal., 9 5847-5859.
  5. Tinoco A, Wei Y, Bacik JP, Moore EJ, Ando N, Zhang Y*, Fasan R. (2019). "Origin of high stereocontrol in olefin cyclopropanation catalyzed by an engineered carbene transferase", ACS Catal., 9 1514-1524.
  6. Shi Y, Zhang Y*. (2018). "Mechanisms of HNO Reactions with Ferric Heme Proteins", Angew. Chem. Int. Ed., 57 16654-16658.
  7. Malwal SR, Gao J, Hu X, Yang Y, Liu W, Huang JW, Ko TP, Li L, Chen CC, O'Dowd B, Khade RL, Zhang Y, Zhang YH, Oldfield E, Guo RT. (2018). "Catalytic Role of Conserved Asparagine, Glutamine, Serine and Tyrosine Residues in Isoprenoid Biosynthesis Enzymes", ACS Catal., 8 4299-4312 .
  8. Malwal SR, O'Dowd B, Feng X, Turhanen P, Shin C, Yao J, Kyun BK, Baig N, Zhou T, Bansal S, Khade RL, Zhang Y, Oldfield E. (2018). "Bisphosphonate-Generated ATP-Analogs Inhibit Cell Signaling Pathways", J. Am. Chem. Soc., 140 7568-7578.
  9. Bhagi-Damodaran A, Reed J, Zhu Q, Shi Y, Hosseinzadeh P, Sandovall BA, Harnden KA, Wang S, Sponholtz MR, Mirts EN, Dwaraknath S, Zhang Y*, Moenne-Loccoz P, Lu Y. (2018). "Heme redox potentials hold the key to reactivity differences between nitric oxide reductase and heme-copper oxidase.", Proc. Natl. Acad. Sci. U. S. A., 115 6195-6200 .
  10. Abucayon EG, Khade RL, Powell DR, Zhang Y*, Richter-Addo GB. (2018). "Lewis Acid Activation of the Ferrous Heme-NO Fragment toward the N-N Coupling Reaction with NO to Generate N2O", J. Am. Chem. Soc., 140 4204-4207.
  11. Wei Y, Tinoco A, Steck V, Fasan R, Zhang Y*. (2018). "Cyclopropanations via Heme Carbenes: Basic Mechanism and Effects of Carbene Substituent, Protein Axial Ligand, and Porphyrin Substitution", J. Am. Chem. Soc., 140 1649-1662 .
  12. Reed J, Shi Y, Zhu Q, Chakraborty S, Mirts EN, Petrik ID, Bhagi-Damodaran A, Ross M, Moenne-Loccoz P, Zhang Y*, Lu Y. (2017). "Manganese and Cobalt in the Nonheme-Metal-Binding Site of a Biosynthetic Model of Heme-Copper Oxidase Superfamily Confer Oxidase Activity through Redox-Inactive Mechanism", J. Am. Chem. Soc., 139 12209-12218.
  13. Bhagi-Damodaran A, Kahle M, Shi Y, Zhang Y*, Ӓdelroth P, Lu Y. (2017). "Insights into how heme reduction potentials modulate enzymatic activities of a myoglobin-based functional oxidase", Angew. Chem. Int. Ed., 56 6622-6626.
  14. Bhagi-Damodaran A, Michael MA, Zhu QH, Reed J, Sandoval BA, Moenne-Loccoz P, Zhang Y*, Lu Y. (2017). "Why is copper preferred over iron for oxygen activation and reduction in haem-copper-oxidases", Nat. Chem., 9 257-263.
  15. Khade RL, Yang YW, Shi YL, Zhang Y*. (2016). "HNO Binding in Heme Proteins: Effects of Iron Oxidation State, Axial Ligand, and Protein Environment", Angew. Chem. Int. Ed., 55 15058-15061.
  16. Abucayon EG, Khade RL, Powell DP, Zhang Y*, Richter-Addo GB. (2016). "Hydride Attack on a Coordinated Ferric Nitrosyl: Experimental and DFT Evidence for the Formation of a Heme Model-HNO Derivative", J. Am. Chem. Soc., 138 104-107.
  17. Khade RL, Zhang Y*. (2015). "Catalytic and Biocatalytic Iron Porphyrin Carbene Formation: Effects of Binding Mode, Carbene Substituent, Porphyrin Substituent, and Protein Axial Ligand.", J. Am. Chem. Soc., 137 7560-7563.
  18. Kong XQ, Terskikh VV, Khade RL, Yang L, Rorick A, Zhang Y*, He P, Huang YN, Wu G. (2015). "Solid-State 17O NMR Spectroscopy of Paramagnetic Coordination Compounds", Angew. Chem. Int. Ed., 54 4753-4757.
  19. Khade RL, Fan WC, Ling Y, Yang L, Oldfield E, Zhang Y*. (2014). "Iron Porphyrin Carbenes as Catalytic Intermediates: Structures, Mössbauer and NMR Spectroscopic Properties, and Bonding", Angew. Chem. Int. Ed., 53 7574-7578.
  20. Zhang J, Ugrinov A, Zhang Y*, Zhao PJ. (2014). "Exploring Bis-Cyclometalated Ru(II) Complexes as Active Catalyst Precursors: Room-Temperature Alkene-Alkyne Coupling for 1,3-Diene Synthesis", Angew. Chem. Int. Ed., 53 8437-8440.
  21. Span I, Wang K, Eisenreich W, Bacher A, Zhang Y, Oldfield E, Groll M. (2014). "Insights into the Binding of Pyridines to the Fe4S4 Cluster of the Enzyme IspH", J. Am. Chem. Soc., 136 7926-7932.
  22. Chakraborty S, Reed J, Ross M, Nilges MJ, Petrik ID, Ghosh S, Hammes-Schiffer S, Sage JT, Zhang Y, Schulz CE, Lu Y. (2014). "Spectroscopic and Computational Study of a Non-heme Iron-Nitrosyl Center in a Biosynthetic Model of Nitric Oxide Reductases", Angew. Chem. Int. Ed., 53 2417-2421.
  23. Li JK, Wang K, Smirnova, Khade RL, Zhang Y, Oldfield E. (2013). "Isoprenoid Biosynthesis: Ferraoxetane or Allyl Anion Mechanism for IspH Catalysis", Angew. Chem. Int. Ed, 52 6522-25.
  24. Liu YL, Guerra F, Wang K, Huang CC, Wang WX, Zhu W, Houlihan K, Li Z, Demeler B, Zhang Y, Nair S, Oldfield E. (May 29, 2012). "Structure, function and inhibition of the two- and three-domain 4Fe-4S IspG proteins", Proc. Natl. Acad. Sci. U. S. A., 109 (22), 8558-8563.
  25. Yang L, Ling Y, Zhang Y*. (2011). "HNO Binding in a Heme Protein: Structures, Spectroscopic Properties, and Stabilities", J. Am. Chem. Soc., 35 (133), 13814-13817.
  26. Wang WX, Li JK, Wang K, Huang CC, Zhang Y, Oldfield E. (2010). "Organometallic Mechanism of Action and Inhibition of the 4Fe-4S Isoprenoid Biosynthesis Protein GcpE", Proc. Natl. Acad. Sci. U. S. A., 107 (25), 11189-93.
  27. Wang K, Wang WX, No JH, Zhang YH, Zhang Y, Oldfield E. (2010). "Inhibition of the Fe4S4 Cluster-containing Protein IspH (LytB): EPR, Metallacycles and Mechanisms.", J. Am. Chem. Soc, 132 (19), 6719-6727 .
  28. Ling Y, Mills C, Weber R, Yang L, Zhang Y*. (2010). "NMR, IR/Raman, and Structural Properties in HNO and RNO (R = alkyl and aryl) Metalloporphyrins with Implications for the HNO-myoglobin Complex", J. Am. Chem. Soc., 132 (5), 1583-91.
  29. Stevenson S, Ling Y, Coumbe CE, Mackey MA, Confait BS, Phillips JP, Dorn HC, Zhang Y*. (2009). J. Am. Chem. Soc., 131 (49), 17780-82.
  30. Ling Y, Zhang Y*. (2009). "Mössbauer, NMR, Geometric, and Electronic Properties in S = 3/2 Iron Porphyrins", J. Am. Chem. Soc., 131 (18), 6386-8.
  31. Zhang Y, Oldfield E.. (2008). "NMR Hyperfine Shifts in Blue Copper Proteins: a Quantum Chemical Investigation", J. Am. Chem. Soc., 130 (12), 3814-23.
  32. Mukkamala D, Zhang Y, Oldfield E.. (2007). "A Solid State 13C NMR, Crystallographic and Quantum Chemical Investigation of Phenylalanine and Tyrosine Residues in Dipeptides and Proteins", J. Am. Chem. Soc., 129 (23), 7385-92.
  33. Kervern G, Pintacuda G, Zhang Y, Oldfield E, Roukoss C, Kuhn E, Herdtweck E, Basset JM, Cadars S, Lesage A, Coperet C, Emsley L.. (2006). "Solid-state NMR of a paramagnetic DIAD-Fe(II) catalyst: sensitivity, resolution enhancement, and structure-based assignment", J. Am. Chem. Soc., 128 (41), 13545-52.
  34. Mao J, Mukherjee S, Zhang Y, Cao R, Sanders JM, Song YC, Zhang YH, Meints GA, Gao YG, Mukkamala D, Hudock MP, Oldfield E.. "A Solid State NMR, Crystallographic and Computational Investigation of Bisphosphonates and Farnesyl Diphosphate Synthase-Bisphosphonate Complexes", J. Am. Chem. Soc., 128 (45), 14485-97.
  35. Zhang Y, Sun H, Oldfield E.. "Solid-state NMR Fermi Contact and Dipolar Shifts in Organometallic Complexes and Metalloporphyrins", J. Am. Chem. Soc., 127 (11), 3652-3.
  36. Zhang Y, Mukherjee S, Oldfield E. (2005). "67Zn NMR Chemical Shifts and Electric Field Gradients in Zinc Complexes: A Quantum Chemical Investigation", J. Am. Chem. Soc., 127 (8), 2370-1.
  37. Cheng F, Sun H, Zhang Y, Mukkamala D, Oldfield E.. (2005). "A Solid State 13C NMR, Crystallographic and Quantum Chemical Investigation of Chemical Shifts and Hydrogen Bonding in Histidine Dipeptides", J. Am. Chem. Soc., 127 (36), 12544-54.
  38. Zhang Y, Oldfield E.. (2004). "Cytochrome P450: An Investigation of the Mössbauer Spectra of a Reaction Intermediate and a Fe(IV)=O Model System", J. Am. Chem. Soc., 126 (14), 4470-1.
  39. Zhang Y, Oldfield E.. (2004). "On the Mössbauer Spectra of Isopenicillin N Synthase and a Model {FeNO}7 (S=3/2) System", J. Am. Chem. Soc., 126 (31), 9494-5.
  40. Zhang Y, Gossman W, Oldfield E.. (2003). "A Density Functional Theory Investigation of Fe-N-O Bonding in Heme Proteins and Model Systems", J. Am. Chem. Soc., 125 (52), 16387-96.
  41. Zhang Y, Mao J, Oldfield E. (2002). "57Fe Mössbauer Isomer Shifts of Heme Protein Model Systems: Electronic Structure Calculations", J. Am. Chem. Soc., 124 (26), 7829-39.
  42. Zhang Y, Mao J, Godbout N, Oldfield E.. (2002). "Mössbauer Quadrupole Splittings and Electronic Structure in Heme Proteins and Model Systems: A Density Functional Theory Investigation", J. Am. Chem. Soc., 124 (46), 13921-30.
  43. Mao J, Zhang Y, Oldfield E.. (2002). "Nuclear Magnetic Resonance Hyperfine Shifts in Paramagnetic Metalloporphyrins and Metalloproteins", J. Am. Chem. Soc., 124 (46), 13911-20.
  44. Zhang Y*, Guo ZJ, You XZ. (2001). "Hydrolysis Theory for Cisplatin and Its Analogues Based on Density Functional Studies", J. Am. Chem. Soc., 123 (38), 9378-87.
  • CH 322 Theoretical Chemistry
  • CH 421 Chemical Dynamics
  • CH 520 Advanced Physical Chemistry
  • CH 669 Applied Quantum Chemistry