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  • Publications, 2021 - 2015


    Interacctions of Urea-based Inhibitors with Prostate-Specific Membrane Antigen (PSMA) for Boron Neutron Capture Therapy (BNCT). Qiaoyu Hu, Kevin Padron, Daiki Hara, Junwei Shi, Alan Pollack, Rajeev Prabhakar and Wensi Tao. ACS Omega, 2021, in press

    Remediation of Environmentally Hazardous Organophosphates by Artificial Metalloenzymes. Leonardo F. Serafim, Lukun Wang, Parth Rathee, Jiawen Yang, Hannah Sofia Frenk Knaul and Rajeev Prabhakar. Current Opinion in Green and Sustainable Chemistry2021, 32, 100529. DOI:

    Dynamics of Anthracene Excimer Formation within a Water-soluble Nanocavity at Room Temperature. Das, Aritra; Danao, Ashwini; Banerjee, Shubhojit; Mohan Raj, Anthony Raj; Sharma, Gaurav; Prabhakar, Rajeev; Srinivasan, Varadharajan; Ramamurthy, Vaidhyanathan; Sen, Pratik. Journal of the American Chemical Society2021, 143, 2025. DOI:

    Degradation of a Main Plastic Pollutant Polyethylene Terephthalate (PET) by Two Distinct Proteases (Neprilysin and Cutinase-Like Enzyme). Qiaoyu Hu, Vindi Jayasinghe-Arachchige, Rajeev Prabhakar. Information and Modeling2021, 61, 2, 764. DOI: 


    Encapsulation Effects on Intermolecular Association and Intramolecuar Dynamics of Nitrosobenzenes in Aqueous Solution. Varadharajan, Ramkumar; Ariel Kelley, S.; Jayasinghe-Arachchige, Vindi; Prabhakar, Rajeev; Blackstock, Silas; Ramamurthy, Vaidhyanathan. Journal of the American Chemical Society Communication, 2020, Under Review.

    Clavanin A is a Potent Antibacterial Agent against Multi-Drug Resistant Gram-Negative Pathogens – Insight into its Zn2+-Dependent Activity. Juliano S, Sharma G, Serafim L, Duay S, Chavez M, Comert F, Radulescu A, Cotton M, Mihailescu M, Eric R. May, Greenwood A, Prabhakar R, and Angeles-Boza A. ACS Infectious Diseases2020, 6, 5, 1250–1263, DOI:

    Mechanisms of peptide and phosphoester hydrolysis catalyzed by two promiscuous metalloenzymes (insulin degrading enzyme and glycerophosphodiesterase) and their synthetic analogues. Qiaoyu Hu, Vindi M. Jayasinghe-Arachchige, Gaurav Sharma, Leonardo F. Serafim, Thomas J. Paul and Rajeev Prabhakar, WIREs Computational Molecular Science, 2020; e1466, DOI:10.1002/wcms.1466. (Link) 

    Developing Artificial Enzymes using Computers. Advanced Science News. Rajeev Prabhakar. (Link)

    Heteromeric 3-Stranded Coiled Coils Designed Using a Pb(II)(Cys)3 Template Mediated Strategy. Audrey E Tolbert, Catherine S Ervin, Leela RuckthongThomas J Paul, Vindi M. Jayasinghe-Arachchige, Kosh P. Neupane, Jeanne A Stuckey, Rajeev Prabhakar, and Vincent L Pecoraro. Nature Chemistry. 2020, 0243-6. DOI:10.1038/s41557-020-0423-6. (Link) Highlighted in NEWS at TheU. (Link) 

    Effect of Chemically Distinct Substrates on the Mechanism and Reactivity of a Highly Promiscuous Metallohydrolase. Gaurav Sharma, Vindi M. Jayasinghe-Arachchige,  Qiaoyu Hu, Gerhard Schenk and Rajeev Prabhakar. ACS Catalysis, 2020, 10, 3684-3696 DOI: (Link)

    Deconvoluting Amyloid Aggregation using Photoluminescence Lifetime. Bo J, Vindi M. Jayasinghe-Arachchige, Serafim L, Wyss K, Andrea A, Prabhakar R, and Marti A. Angewandte Chemie International Edition, 2020, submitted.


    Advances in the Development of Artificial Metalloenzymes (E-book), Ed. Tatjana N. Parac-Vogt , Andrea Erxleben , Gerhard Schenk and Rajeev Prabhakar, Frontiers in Chemistry, 2019, DOI:10.3389/fchem.2019.00599. (Link)

    Room Temperature Phosphorescence from Encapsulated Pyrene Induced by Xenon. Mohan Raj, A; Sharma, Gaurav; Prabhakar, Rajeev; Ramamurthy, Vaidhyanathan. The Journal of Physical Chemistry A2019, 123, 42, 9123-9131. DOI:, (link)

    Space constrained stereoselective geometric isomerization of 1,2-diphenylcyclopropane and stilbenes in an aqueous medium. Raj, A. Mohan; Sharma, Gaurav; Prabhakar, Rajeev; Ramamurthy, Vaidhyanathan. Organic Letters2019, 21, 13, 5243-5247. DOI:10.1021/acs.orglett.9b01176. (Link)

    Ultrafast Solvation Dynamics Reveal the Octa Acid Capsule’s Interior Dryness Depends on the Guest. Das, Aritra; Sharma, Gaurav; Kamatham, Nareshbabu; Prabhakar, Rajeev; Sen, Pratik; Ramamurthy, Vaidhyanathan, The Journal of Physical Chemistry A2019, 123, 28, 5928-5936. DOI:10.1021/acs.jpca.9b04626. (Link)

    Ultrafast Trans → Cis Photoisomerization Dynamics of Alkyl-Substituted Stilbenes in a Supramolecular Capsule. Otolski, Christopher; Raj, A. Mohan; Sharma, Gaurav; Prabhakar, Rajeev; Ramamurthy, Vaidhyanathan; Elles, Christopher. The Journal of Physical Chemistry A2019, 123, 24, 5061-5071. DOI:10.1021/acs.jpca.9b03285. (Link)

    Molecular Dynamics Investigation into the Effect of Zinc(II) on the Structure and Membrane Interactions of the Antimicrobial Peptide Clavanin A. Searle Duay, Gaurav Sharma, Rajeev Prabhakar, Alfredo Angeles-Boza, and Eric May. The Journal of Physical Chemistry B2019, 123, 3163-3176. DOI: 10.1021/acs.jpcb.8b11496. (Link)

    Effects of the Metal Ion on the Mechanism of Phosphodiester Hydrolysis Catalyzed by Metal-Cyclen Complexes. Qiaoyu Hu, Vindi M. Jayasinghe-Arachchige, Joshua Zuchniarz and Rajeev Prabhakar. Frontiers in Chemistry. 2019, 7: 195. DOI: 10.3389/fch-em.2019.00195. (Link).

    Investigating Coordination Flexibility of Glycerophosphodiesterase (GpdQ) Through Interactions with Mono-, Di-, and Triphosphoester (NPP, BNPP, GPE, and Paraoxon) Substrates. Gaurav Sharma, Qiaoyu Hu, Vindi M. Jayasinghe-Arachchige,  Thomas Paul, Gerhard Schenk and Rajeev Prabhakar. Physical Chemistry Chemical Physics. 2019, 21, 5499-5509. DOI: 10.1039/C8CP07031H. (Link)


    Investigating Polyoxometalate-Protein Interactions at Chemically Distinct Binding Sites. Thomas J. Paul, Tatjana Parac-Vogt, David Quiñonero, Rajeev Prabhakar. The Journal of Physical Chemistry B. 2018, 122 (29), 7219–7232. DOI: 10.1021/acs.jpcb.8b02931 (Link)

    Hydrolysis of Chemically Distinct Sites of Human Serum Albumin (HAS) by Polyoxometalate (POM): A Hybrid QM/MM (ONIOM) Study. Vindi M. Jayasinghe-Arachchige, Qiaoyu Hu, Gaurav Sharma, Thomas J. Paul, Marcus Lundberg, David Quiñonero, Tatjana N. Parac-Vogt and Rajeev Prabhakar. Journal of Computational Chemistry. 2018DOI: 10.1002/jcc.25528 (Link)

    Formation of Catalytically Active Binuclear Center of Glycerophosphodiesterase (GpdQ): A Molecular Dynamics Study. Thomas J. Paul, Gerhard Schenk, Rajeev Prabhakar. The Journal of Physical Chemistry B. 2018, 122 (22), 5797–5808, DOI: 10.1021/acs.jpcb.8b02046 (Link)


    Photochemical Identification of Molecular Binding Sites  on the Surface of Amyloid-β Fibillar Aggregrates. Amir Aliyan, Thomas J. Paul, Christopher Pennington, Gaurav Sharma, Rajeev Prabhakar, Angel Martí. Chem. 2017, 3, 898-912. DOI: (Link)

    Structural and Mechanistic Insights into Development of Chemical Tools to Control Individual and Inter-related Pathological Features in Alzheimer’s Disease. Hyuck Jin Lee, Kyle J. Korshavn, Younwoo Nam, Juhye Kang, Thomas J. Paul, Richard A. Kerr, Il Seung Youn, Mehmet Ozbil, Kwang S. Kim, Brandon T. Ruotolo, Rajeev Prabhakar, Ayyalusamy Ramamoorthy and Mi Hee Lim. Chemistry - A European Journal. 2017, 23, 2706-15 DOI: 10.1002/chem.201605401 (Link)

    Effects of Ligand Environment in Zr(IV) Assisted Peptide Hydrolysis. Zhang, Tingting; Sharma, Gaurav ; Paul, Thomas; Hoffmann, Zachary; Prabhakar, Rajeev. Journal of Chemical Information and Modeling. 2017, 57.5, 1079-1088. DOI: 10.1021/acs.jcim.6b00781 (Link)

    CD11b Activation Suppresses TLR-Dependent Inflammation and Autoimmunity in Systemic Lupus Erythematosus. Faridi M, Khan S, Zhao W, Zhang K, Kumar V, Armstrong A R, Moore E, Dorschner J M, Schnaith A M, Purmalek M, Carmona-Rivera C, Irizarry-Caro J, Zhang T, Day R, Stoub D, Hoffman V, Jehangir S, Bhargava P, Lopez A, Torroella-Kouri M, Isaac B, Altintas M A, Cimbaluk D, Zloza A, Prabhakar R, Deep S, Jolly M, Koh K H, Lee H W, Reichner J, Bradshaw E, Chen J, Moita L, Yuen P, Tsai W, Niewold T, Vazquez-Padron R, Kaplan M, and Gupta V. The Journal of clinical investigation 127.4, 2017: 1271-1283.  DOI: 10.1172/JCI88442 (Link)


    Cooperative Self-assembly of a Quaternary Complex Formed by Two Cucurbit[7]uril Hosts, Cyclobis(paraquat-p-phenylene) and a “Designer” Guest. Mohammad Hossein Tootoonchi, Gaurav Sharma, Jonathan Calles, Rajeev Prabhakar and Angel E. Kaifer. Angewandte Chemie. 2016, 55, 1-6. DOI: 10.1002/anie.201606038R1 (Link)

    Design of Heparin Based Molecules for Inhibition of Alzheimer Amyloid Beta (Aβ40) Aggregation. Thomas J. Paul, Harvey Kelly, Joshua Zuchniarz, Tahir Ahmed and Rajeev Prabhakar. Canadian Journal of Chemistry. 2016, DOI: 10.1139/cjc-2016-0292 (Link)

    Structural and Mechanical Properties of Amyloid Beta Fibrils: A Combined Experimental and Theoretical Approach. Thomas J. Paul, Zachary Hoffmann, Congzhou Wang, Maruda Shanmugasundaram, Jason DeJoannis, Alexander Shekhtman, Igor K. Lednev, Vamsi K. Yadavalli, and Rajeev Prabhakar. Journal of Physical Chemistry Letters. 2016, 7, 2758–2764. (Link)

    Mechanisms of Peptide Hydrolysis by Aspartyl and Metalloproteases. Paul T J, Bora R, Ozbil M, Zhang T, Barman, A, Sharma, G, Hoffmann, Z and Prabhakar R. Phys Chem Chem Phys (PCCP), 2016. DOI: 10.1039/C6CP02097F (Link)

    Structural and Material Properties of Amyloid Fibrils. Dong M, Paul T, Hoffmann Z, Chan K, Hu D, Ai H, and Prabhakar R. ChemPhysChem, 2016, 17, 1-10. (Link)


    A Compact Molecule for Redirecting Amyloid-ß Peptides into Nontoxic, Off-pathway Aggregates. Younwoo Nam, Richard A. Kerr, Jeffrey S. Derrick, Hyuck Jin Lee, Kristy L. Peck, Mehmet Ozbil, Kyle J. Korshavn, Ayyalusamy Ramamoorthy, Rajeev Prabhakar, Jason Shearer, Brandon T. Ruotolo, Mi Hee Lim. , Journal of American Chemical Society, 2015137 (46), 14785–14797. (Link)

    An Extended Polyanion Activation Surface in Insulin Degrading Enzyme. Eun Suk Song, Mehmet Ozbil, Tingting Zhang, Michael Sheetz, David Lee, Danny Tran, Sheng Li, Rajeev Prabhakar, Louis B. Hersh and David W. Rodgers. PLOS ONE, 2015, 10(7): e0133114. (Link)

    Hybrid peptide ATCUN-sh-Buforin: Influence of the ATCUN charge and stereochemistry on antimicrobial activity. M. Daben Libardo, Thomas J. Paul, Rajeev Prabhakar, Alfredo Angeles-Boza. Biochimie, 2015, 113, 143-155.  (Link) 

    Theoretical Insights into the Functioning of Metallopeptidases and Their Synthetic Analogues. Tingting Zhang, Mehmet Ozbil, Arghya Barman, Thomas J. Paul, Ram Prasad Bora, and Rajeev Prabhakar. Accounts of Chemical Research, 2015, 48(2), 192-200. (Link) 


    Role of hydrogen bonds in molecular packing of photoreactive crystals: templating photodimerization of protonated stilbazoles in crystalline state with a combination of water molecules and chloride ions. Barnali Mondal, Tingting Zhang, Rajeev Prabhakar, Burjor Captain and V. Ramamurthy. Photochemical & Photobiological Sciences2014, 13, 1509-1520. (Link) 

    Computational Insights into Substrate and Site Specificities, Catalytic Mechanism and Protonation States of the Catalytic Asp Dyad of ß-Secretase (BACE1). Arghya Barman and Rajeev  Prabhakar. Scientifica, 2014, doi:10.1155/2014/598728  (Link)

    Peptide Hydrolysis by Metal-Cyclen Complexes and Their Analogues: Insights from Theoretical Studies. Tingting Zhang, Xiaoxia Zhu, Rajeev Prabhakar. Organometallics, 2014, 33(8), 1925–1935. (Link) 

    Mechanistic Insights into Metal (Pd2+, Co2+ and Zn2+) - Beta Cyclodextrin Catalyzed Peptide Hydrolysis: A QM/MM Approach. Tingting Zhang, Xiaoxia Zhu, Rajeev Prabhakar. Journal of Physical Chemistry B, 2014, 118(15), 4106–4114. (Link)



    Pb(II)-promoted Amide Cleavage: Mechanistic Comparison to a Zn(II) Analog. Eric S. Elton, Tingting Zhang, Rajeev Prabhakar, Atta M. Arif, and Lisa M. Berreau. Inorganic Chemistry2013, 52(19), 11480-11492.(Link) 

    Unraveling the Photoluminescence Response of Light-Switching Ruthenium(II) Complexes Bound to Amyloid-β. Nathan Cook, Mehmet Ozbil, Christina Katsampes, Rajeev Prabhakar, Angel Martí. Journal of American Chemical Society, 2013, 135(29), 10810-10816.(Link)* Highlighted in Chemical and Engineering News & Rice university News and Media & e-Veritas

    Elucidating the Catalytic Mechanism of β-secretase (BACE1): A Quantum Mechanics/Molecular Mechanics (QM/MM) Approach. Arghya Barman and Rajeev Prabhakar. Journal of Molecular Graphics and Modelling, 2013, 40, 1-9.(Link)

    Experimental and Computational Evidence of Metal-O2 Activation in a Copper Amine Oxidase. Yi Liu, Arnab Mukherjee, Nadav Nahumi, Mehmet Ozbil, Doreen Brown, Alfredo M. Angeles-Boza, David M. Dooley,  Rajeev Prabhakar, and Justine P. Roth. Journal of Physical Chemistry B, 2013, 117(1), 218-229.(Link)

    Hydrocarbons Depending on the Chain Length and Head Group Adopt Different Conformations Within a Water-soluble Nanocapsule: 1H NMR and Molecular Dynamics Studies. Rajib Choudhury, Arghya Barman, Rajeev Prabhakar and V. Ramamurthy. Journal of Physical Chemistry B, 2013, 117(1), 398-407.(Link)


  • Publications, 2012 - 2007


    Perspective: Computational Insights into Dynamics of Protein Aggregation and Enzyme-Substrate Interactions. Mehmet Ozbil, Arghya Barman, Ram Prasad Bora and Rajeev Prabhakar. Journal of Physical Chemistry Letters, 2012, 3, 3460-3469.  (Link)

    Protonation States of the Catalytic Dyad of β-Secretase (BACE1) in the Presence of Chemically Diverse Inhibitors: A Molecular Docking Study. Arghya Barman and Rajeev Prabhakar. Journal of Chemical Information and Modeling, 2012, 52(5), 1275-1287.  (Link)

    Disulfide Bridges Remain Intact While Native Insulin converts Into Amyliod Fibrils. Dmitry Kuriuski, Jacqueline Washington, Mehmet Ozbil, Rajeev Prabhakar, Alexander Shektman, and Igor K. Lednev. PLoS ONE, 2012, 7(6), e36989. (Link)

    Dimerization of the Full-Length Alzheimer Amyloid β-peptide (Aβ42) in Explicit Aqueous Solution: A Molecular Dynamics Study. Xiaoxia Zhu, Ram Prasad Bora, Arghya Barman, Rajiv Singh, and Rajeev Prabhakar. Journal of Physical Chemistry B, 2012, 116(15), 4405-4416. (Link)


    Mechanism of Peptide Hydrolysis by Co-catalytic Metal Centers Containing Leucine Aminopeptidase Enzyme: A DFT Approach. Xiaoxia Zhu, Arghya Barman, Mehmet Ozbil, Tingting Zhang, Shanghao Li, and Rajeev Prabhakar. Journal of Biological Inorganic Chemistry, 2011, 17(2), 209-222. (Link)

    Loss of Cleavage at β’-Site Contributes to the Apparent Increase of Aβ Secretion by BACE1-GPI Proccessing of APP. Kulandaivelu S. Vetrivel, Arghya Barman, Ying Chen, Phuong D. Nguyen, Steven L. Wagner, Rajeev Prabhakar, and Gopal Thinakaran. Journal of Biological Chemistry, 2011, 286, 26166-26177. (Link)

    Computational Modeling of Substrate Specificity and Catalysis of the ß-Secretase (BACE1) Enzyme. Arghya Barman, Stephan Schuerer and Rajeev Prabhakar. Biochemistry, 2011, 50, 4337-4349.  (Link)

    Cotinine Reduces Amyloid-β Aggregation and Improves Alzheimer’s Disease Mice. Valentina Echeverria, Ross Zeitlin, Sarah Burgess, Sagar Patel, Arghya Barman, Garima Thakur, Hideyo Inouye, Magorzota Mamcarz, Li Wang, Steven D. Buckingham, Daniel A Kirschner, Takashi Mori, Roger M. Leblanc, Rajeev Prabhakar, David Sattelle, and Gary W. Arendash. Journal of Alzheimer’s Disease, 2011, 24, 817-835 [chosen for a press release]. (Link)

    Oxygen Binding to [Pd(L)(L’)] (L = NHC, L’ = NHC or PR3, NHC = N-Heterocyclic Carbene ). Synthesis and Structure of a Paramagnetic trans-[Pd(NHC)2(1-O2)2] Complex Cai, Xiaochen; Majumdar, Subhojit; Fortman, George; Cazin, Catherine; Slawin, Alexandra; Lhermitte, Charles; Prabhakar, Rajeev; Germain, Meaghan; Palluccio, Taryn; Nolan, Steven; Rybak-Akimova, Elena; Temprado, Manuel; Captain, Burjor; Hoff, Carl Journal of American Chemical Society, 2011, 133(5), 1290-1293. (Link)

    Restricted rotation due to lack of free space within a capsule translates into product selectivity : Photochemistry of cyclohexyl phenyl ketones within a water-soluble organic capsule. Revathy Kulasekharan, Rajib Choudhury, Rajeev Prabhakar and V. Ramamurthy Chemical Communications, 2011, 47, 2841-2843. (Link)


    Which One Among Aspartyl Protease, Metallopeptidase, and Artificial Metallopeptidase is the Most Efficient Catalyst in Peptide Hydrolysis?  R Bora, A Barman, X Zhu, M Ozbil, R PrabhakarJournal of Physical Chemistry B,  2010,114,10860–10875.  (Link)

    A closed nano-container enables thioketones to phosphoresce at room temperature in aqueous solution. Nithyanandhan Jayaraj, V.S.N. Maddipatla, Rajeev Prabhakar, Steffen Jockusch, N.J. Turo and V. Ramamurthy Journal of Physical Chemistry B, 2010, 114, 14320–14328.

    Elucidation of interactions of Alzheimer Amyloid b-peptides (Ab40 and Ab42) with Insulin Degrading Enzyme (IDE): A molecular dynamics study. Ram Prasad Bora and Rajeev Prabhakar. Biochemistry, 2010, 49 ,3947–3956.

    Elucidation of Insulin Degrading Enzyme Catalyzed Site Specific Hydrolytic Cleavage of Amyloid β-Peptide: A Comparative DFT Study. Ram Prasad Bora, Mehmet Ozbil, Rajeev Prabhakar Journal of Biological Inorganic Chemistry, 2010,15 ,485-495.

    Theoretical Insights into the Mechanism of Selective Peptide Bond Hydrolysis Catalyzed by [Pd(H2O)4]2+. A. Kumar, X. Zhu, K. Walsh, R. Prabhakar Inorganic Chemistry, 2010, 49, 38-46.


    Translational, rotational and internal dynamics of amyloid beta-peptides (Abeta40 and Abeta42) from molecular dynamics simulations. R. Bora, R. Prabhakar J. Chem. Phys., 2009, 131, 155103-155103. [selected for online publication in the Virtual Journal of Nanoscale Science and Technology, Nov. 2, 2009]

    Computational Insights into Aspartyl Protease Activity of Presenilin 1 (PS1) Generating Alzheimer Amyloid β-Peptides (Aβ40 and Aβ42). R. Singh, A., Barman, and Rajeev Prabhakar Journal of Physical Chemistry B, 2009, 113, 2990-2999.

    Computational Insights in the Development of Novel Therapeutic Strategies for Alzheimer’s Disease (AD). Rajeev Prabhakar Future Medicinal Chemistry, 2009, 1(1),119-135.

    Insights into the Mechanism of Methionine Oxidation Catalyzed by Metal (Cu2+, Zn2+ and Fe3+) - Amyloid Beta (Aβ) Peptide Complexes: A Computational Study. A. Barman, W. Taves, and Rajeev Prabhakar, Journal of Computational Chemistry, 2009, 30(9), 1405-1413.

    Modeling the self-assembly dynamics of macromolecular protein aggregates underlying neurodegenerative disorders. Z. Zhao, R. Singh, A. Barman, N. F. Johnson, and Rajeev Prabhakar Computational and Theoretical Nanoscience, 2009, 6(6),1338-1351(14).

    Crystallographic, Spectroscopic, and Computational Analysis of a Flavin-C4a-Oxygen Adduct in Choline Oxidase. A. M. Orville, G. T. Lountos, S. Finnegan, G. Gadda, and Rajeev Prabhakar. Biochemistry, 2009, 48, 720-728.

    Coordination-Mode Control of Bound Nitrile Radical Complex Reactivity: Intercepting End-on Nitrile-Mo(III) Radicals at Low Temperature. M. Germain, M. Temprado, A.  Castonquay, O. Kraytova, E. Rybak-Akimova, Elena, J. Curley, A. Mendiratta, Y-C. Tsai, C. Cummins, Rajeev Prabhakar, J. McDonough and C. Hoff Journal of American Chemical Society, 2009, 131 (42), 15412–15423.


    Comparative Molecular Dynamics Studies of Wild-Type and oxidized forms of Full-Length Alzheimer Amyloid β-Peptides Aβ(1-40) and Aβ(1-42). L. Triguero, R. Singh and Rajeev Prabhakar, Journal of Physical Chemistry B, 2008, 112, 7123-7131.

    A Molecular Dynamics Study to Investigate the Effect of Chemical Substitutions of Methionine35 on the Secondary Structure of the Amyloid Beta (Aβ(1-42)) Monomer in Aqueous Solution L. Triguero, R. Singh and Rajeev Prabhakar Journal of Physical Chemistry B, 2008,112, 2159-2167.

    Insights into the Mechanism of H2O2-based Olefin Epoxidation Catalyzed by the Lacunary [g-(SiO4)W10O32H4]4- and di-V-substituted-g-Keggin [g-1,2-H2SiV2W10O40]4-Polyoxometalates. A Computational Study Rajeev Prabhakar, K. Morokuma, Y. V. Geletii, C. L. Hill, D. G. Musaev, Computational Modeling for Homogenous and Enzymatic Catalysis. Ed. D. G. Musaev and K. Morokuma, Wiley-VCH Verlag GmbH & Co. 2008, 1-24.

    Computational Insights into the Structural Properties and Catalytic Functions of Selenoprotein Glutathione Peroxidase (GPx) Rajeev Prabhakar, K. Morokuma, D. G. Musaev, Computational Modeling for Homogenous and Enzymatic Catalysis. Ed. D. G. Musaev and K. Morokuma, Wiley-VCH Verlag GmbH & Co.2008, 215-229.


    Parameter Calibration of Transition metal element for the Spin Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co and Ni. G. Zheng, H. Witek, P. Bobadova-Parvanova, S. Irle, D. G. Musaev, Rajeev Prabhakar, K. Morokuma, M. Lundberg, M. Elstner, V. Köhler, T. Frauenheim Journal of Chemical Theory and Computation, 2007, 3(4), 1349-1367.

  • Publications, 2006 - 2000


    Peroxinitrite Reductase Activity of Selenoprotein Glutathione Peroxidase (GP x): A Density Functional Study. Rajeev Prabhakar, K. Morokuma, and D. G. Musaev Biochemistry 2006, 45 (22), 6967-6977.

    Insights into the Mechanism of Selective Olefin Epoxidation Catalyzed by [gama-(SiO 4)W10O 32H 4] 4-. A Computational Study Rajeev Prabhakar, K. Morokuma, Craig L. Hill and D. G. Musaev Inorganic Chemistry 2006, 45:5703-5709.

    s Protein Surrounding the Active-Site Critical for Hydrogen Peroxide Reduction by Selenoprotein Glutatione Peroxidase (GPx)? An ONIOM Study Rajeev Prabhakar, T. Vreven, M. J. Frisch, K. Morokuma, and D. G. Musaev J. Phys. Chem.B, 2006, 110, 13608-13613.

    A DFT Study of the Mechanism of Ni Superoxide Dismutase (NiSOD): Role of the Active Site Cysteine-6 Residue in the Oxidative Half-Reaction Rajeev Prabhakar, K. Morokuma, and D. G. Musaev J. Comp. Chem., 2006, 27:1438-1445.


    A Density Functional Theory (DFT) study of the spin forbidden dioxygen activation in Monoamine Oxidase B (MAO B) Rajeev Prabhakar, M. Li, D. G. Musaev, K. Morokuma, and D. E. Edmondson Flavins and Flavoproteins, 2005, 127-131.

    Elucidation of the Mechanism of Selenoprotein Glutathione Peroxidase (GPx) Catalyzed Hydrogen Peroxide Reduction by two Glutathione Molecules: A Density Functional Study Rajeev Prabhakar, T. Vreven, K. Morokuma, and D. G. Musaev Biochemistry, 2005, 44(35) 11864-11871.

    A Comparative Study of Various Computational Approaches in Calculating the Structure of Pyridoxal 
    5’–Phosphate (PLP) Dependent beta-Lyase Protein. The Importance of Protein Environment Rajeev Prabhakar , K. Morokuma, and D. G. Musaev Journal of Comp.Chem., 2005, 26(5) 443-446.


    Does the Active Site of Mammalian Glutathione Peroxidase (GPx) Contain Water Molecules? An ONIOM Study. Rajeev Prabhakar, D. G. Musaev, I. V. Khavrutskii, and K. Morokuma J. Phys.Chem.B, 2004,108(34), 12643-12645.

    A DFT study of the Mechanism for the biogenesis of cofactor topaquinone (TPQ) in Copper Amine Oxidases (CAOs). Rajeev Prabhakar and Per E.M. Siegbahn J. Am. Chem. Soc., 2004, 107(16); 3944 -3953. 

    Spin transition during H 2O 2 formation in the Oxidative Half-Reaction of Copper amine Oxidases (CAOs). Rajeev Prabhakar, Per E.M. Siegbahn, Boris F. Minaev and Hans Ågren J. Phys. Chem.B, 2004, 108, 13882-13892.


    A Theoretical study of the dioxygen activation by Glucose Oxidase (GO) and Copper Amine Oxidases (CAO). Rajeev Prabhakar, Per E.M. Siegbahn, Boris F. Minaev BIOCHIMICA ET BIOPHYSICA ACTA (BBA) 2003, 1647, 173-178.

    A Comparison of the Mechanism for the Reductive Half-Reaction Between Pea Seedling and Other Copper Amine Oxidases (CAO's). Rajeev Prabhakar and Per E.M. Siegbahn J. Comp. Chem., 2003, 24, 1599-1609.

    A Theoretical study of the Mechanism for the Oxidative Half-Reaction of Copper Amine Oxidases (CAO). Rajeev Prabhakar and Per E.M. Siegbahn J. Phys. Chem.B, 2003, 107, 3944-3953.


    Activation of Triplet Dioxygen by Glucose Oxidase: Spin-Orbit Coupling in the Superoxide Ion. Rajeev Prabhakar, Per E.M. Siegbahn, Boris F. Minaev and Hans Ågren J. Phys. Chem. B, 2002, 106(14), 3742-3750.


    A theoretical study of the Mechanisms of the Reductive Half-Reaction of Pea seedling amine Oxidase (PSAO). Rajeev Prabhakar and Per E.M. Siegbahn J. Phys. Chem. B, 2001, 105(19), 4400-4408.

    Theoretical study of the mechanism for the catalytic cycle of pea seedling amine oxidase (PSAO). Rajeev Prabhakar and Per E.M. Siegbahn J. Inorg. Biochemistry, 2001, 86(1), 382.


    A Density functional theory study of a concerted mechanism for proton exchange between amino acid side chains and water. Rajeev Prabhakar, Margareta R. A. Blomberg, Per E. M. Siegbahn Theor. Chem. Acc., 104, 461-470.