Publications

Book Chapters

108. Wolf, T.; Kumar, S.; Singh, H.; Aussenac, F.; Frenkel, A. I.; Major, D. T.; Leskes, M. Endogenous Dynamic Nuclear Polarization for Natural Abundance 17O and Lithium NMR in the Bulk of Inorganic Solids. J. Am. Chem. Soc. 2018, Accepted.

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107. Mhashal, A. R.; Pshetitsky, Y.; Cheatum, C. M.; Kohen, A.; Major, D. T. Evolutionary Effects on Bound Substrate pKa in Dihydrofolate Reductase. J. Am. Chem. Soc. 2018, 140, 16650-16660.

https://pubs.acs.org/doi/abs/10.1021/jacs.8b09089

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106. Pahima, E.; Hoz, S.; Ben-Tzion, M.; Major, D. T. Computational Design of Biofuels from Terpenes and Terpenoids. Sustain. Energy Fuels. Accepted 2018.

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105. Chakraborty, A.; Dixit, M.; Major, D. T. Predicting Accurate Cathode Properties of Layered Oxide Materials Using the SCAN Meta-GGA Density Functional. npj Computational Materials. 2018, 4, 60.

https://www.nature.com/articles/s41524-018-0117-4

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104. Driller, R.; Janke, S.; Fuchs, M.; Warner, E.; Mhashal, A. R.; Major, D. T.; Christmann, M.; Brück, T.; Loll, B. Towards a comprehensive understanding of the structural dynamics of a bacterial diterpene synthase during catalysis. Nat. Commun. 2018, 9, 3971.

https://www.nature.com/articles/s41467-018-06325-8

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103. Breuer, O.; Chakraborty, A.; Liu, J.; Kravchuk, T.; Burstein, L.; Grinblat, J.; Kauffman, Y.; Gladkih, A.; Zuberi, M.; Nayak, P.; Frenkel, A. I.; Talianker, M.; Major, D. T.; Markovsky, B.; Aurbach, D. Understanding the Role of Minor Molybdenum Doping in LiNi0.5Co0.2Mn0.3O2Electrodes: from Structural and Surface Analyses and Theoretical Modeling to Practical Electrochemical Cells. ACS Appl. Mater. & Interfaces 2018, 10, 29608-29621.

https://pubs.acs.org/doi/abs/10.1021/acsami.8b09795

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102. Major, D. T. Complex Terpenes in One Pot. Nat. Catal. 20181, 567-568.

https://www.nature.com/articles/s41929-018-0130-5

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101. Mhashal, A. R.; Pshetitsky, Y.; Eitan, R.; Cheatum, C. M.; Kohen, A.; Major, D. T. Effect of Asp122 Mutation on the Hydride Transfer in E. Coli DHFR Demonstrates the Goldilocks of Enzyme Flexibility. J. Phys. Chem. B 2018, 122, 8006-8017.

https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.8b05556

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100. Kosa, M.; Levy, N.; Elbaz, L.; Major, D. T. Theoretical Study of the Electrocatalytic Reduction of Oxygen by Metallocorroles. J. Phys. Chem. C 2018, 122, 17686-17694.

https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b05831

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99. Fishman Jacob, T.; Singh, V.; Dixit, M.; Ginsburg-Shmuel, T.; Fonseca, B.; Pintor, J.; Youdim, M. B. H.; Major, D. T.; Weinreb, O.; Fischer, B. A Highly Promising Drug Candidate for the Treatment of Glaucoma Based on a P2Y6-Receptor Agonist. Purinergic Signal. 2018, 14, 271-284.

https://link.springer.com/article/10.1007/s11302-018-9614-7

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98. Ansbacher, T.; Freud, Y.; Major, D. T. Slow Starter Enzymes: Role of Active Site Architecture in the Catalytic Control in the Biosynthesis of Taxadiene by Taxadiene Synthase. Biochemistry 2018, 57, 3773-3779.

https://pubs.acs.org/doi/abs/10.1021/acs.biochem.8b00452

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97. Kim, U. -H.; Jun, D. W.; Park, K. -J.; Zhang, Q.; Kaghazchi, P.; Aurbach, D.; Major, D. T.; Goobes, G.; Dixit, M.; Leifer, N.; Wang, C. M.; Yan, P.; Ahn, D.; Kim, K. -H.; Yoon, C. S.; Sun, Y. -K. Pushing the limit of layered transition metal oxide cathodes for high-energy density rechargeable Li ion batteries. Energy Environ. Sci. 201811, 1271-1279.

https://pubs.rsc.org/en/content/articlehtml/2018/ee/c8ee00227d

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96. Das, S.; Nam, K.; Major, D. T. Rapid Convergence of Energy and Free Energy Profiles with QM Size in QM/MM Simulations of Proton Transfer in DNA. J. Chem. Theory Comp. 2018, 14, 1695-1705.

https://pubs.acs.org/doi/abs/10.1021/acs.jctc.7b00964

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95. Bauer, P.; Barrozo, A. H.; Amrein, B. A.; Purg, M.; Esguerra, M.; Wilson, P. B.; Major, D. T.; Åqvist, J.; Kamerlin, S. C. L. Q6: A comprehensive toolkit for empirical valence bond and related free energy calculations. SoftwareX. Accepted 2018.

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94. Dixit, M.; Weitman, M.; Gao, J.; Major, D. T. Comment on “Substrate Folding Modes in Trichodiene Synthase: A Determinant of Chemo- and Stereoselectivity”. ACS Catal. 2018, 8, 1371-1375.

 https://pubs.acs.org/doi/abs/10.1021/acscatal.7b02823

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93. Levy, N.; Shpilman, J. S.; Honig, H.; Major, D. T.; Elbaz, L. Surprising Substituent Effect in Corroles on the Electrochemical Activation of Oxygen Reduction. Chem. Comm. 201753, 12942-12945. http://pubs.rsc.org/en/content/articlelanding/2017/cc/c7cc06920k#!divAbstract

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92. Dixit, M.; Markovsky, B.; Schipper, F.; Aurbach, D.; Major, D. T. The Origin of Structural Degradation During Cycling and Low Thermal Stability of Ni-rich Layered Transition Metal-Based Electrode Materials. J. Phys. Chem. C. 2017, 121, 22628-22636.

 https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.7b06122

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91. Freud, Y.; Ansbacher, T.; Major, D. T. Catalytic control in the facile proton transfer in taxadiene synthase. ACS Catal. 2017, 7, 7653-7657.

https://pubs.acs.org/doi/abs/10.1021/acscatal.7b02824 

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90. Rozental, E.; Altus, E.; Major, D. T.; Hoz, S. Shaping Polyyne Rods by an Electric Field. ChemistryOpen 2017, 6, 733-738.

 http://onlinelibrary.wiley.com/doi/10.1002/open.201700132/abstract

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89. Schipper, F.; Bouzaglo, H.; Dixit, M.; Erickson, E. M.; Weigel, T.; Talianker, M.; Grinblat, J.; Burstein, L.; Schmidt, M.; Lampert, J.; Erk, C.; Markovsky, B.; Major, D. T.; Aurbach, D. From Surface ZrOβ‚‚ Coating to Bulk Zr Doping by High Temperature Annealing of Nickel Rich Materials and their Enhanced Electrochemical Performance in Lithium Ion Batteries. Adv. Ener. Mater. 2017, 1701682.

 https://onlinelibrary.wiley.com/doi/abs/10.1002/aenm.201701682

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88. Major, D. T. Electrostatic Control of Chemistry in Terpene Cyclases. ACS Catal20177, 5461-5465.

http://pubs.acs.org/doi/abs/10.1021/acscatal.7b01328

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87. Mhashal, A.; Vardi-Kilshtain, A.; Kohen, A.; Major, D. T. The Role of the M20 Loop in the Hydride Transfer in E. Coli Dihydrofolate Reductase. J. Biol. Chem. 2017, 292, 14229-14239. 

http://www.jbc.org/content/early/2017/06/15/jbc.M117.777136

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86. Schipper, F.; Nayak, P. K.; Erickson, E. M.; Amalraj, S. F.; Srur-Lavi, O.; Penki, T. R.; Talianker, M.; Grinblat, J.; Sclar, H.; Breuer, O.; Julien, C. M.; Munichandraiah, N.; Kovacheva, D.; Dixit, M.; Major, D. T.; Markovsky, B.; Aurbach, D. Study of cathode materials for Lithium-ion batteries: Recent progress and new challenges. Inorganics 2017, 5, 32. 

http://www.mdpi.com/2304-6740/5/2/32

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85. Dixit, M.; Markovsky, B.; Aurbach, D.; Major, D. T. Unraveling the Effects of Al Doping on the Electrochemical Properties of LiNi0.5Co0.2Mn0.3O2 Using First Principles. J. Electrochem. Soc. 2017, 164, A6359-6365.

http://jes.ecsdl.org/content/164/1/A6359/F4.expansion.html 

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84. Dixit, M.; Weitman, M.; Gao, J.; Major, D. T. Chemical Control in the Battle Against Fidelity in Promiscuous Natural Product Biosynthesis: The Case of Trichodiene Synthase. ACS Catal. 2017, 7, 812-818. http://pubs.acs.org/doi/abs/10.1021/acscatal.6b02584 

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83. Majhi, K.; Singh, V.; Rietwyk, K. J.; Keller, D. A.; Barad, H. N.; Ginsburg, A.; Yan, Z.; Anderson, A. Y.; Zaban, A.; Major, D. T. Electron-Hybridization Induced Enhancement of Photo Activity in Indium-Doped Co3O4. J. Phys. Chem. C 2016, 120, 28983-28991.

http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.6b10673 

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82. de la Llave, E.; Talaie, E.; Levi, E.; Kumar, P.; Dixit, M.; Rao, P. T.; Hartmann, P.; Chesneau, F. F.; Major, D. T.; Greenstein, M.; Aurbach, D.; Nazar, L. F. Improving Energy Density and Structural Stability of Manganese Oxide Cathodes for Na-ion Batteries by Structural Lithium Substitution. Chem. Mater. 2016, 28, 9064-9076.

http://pubs.acs.org/doi/abs/10.1021/acs.chemmater.6b04078 

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81. Schipper, F.; Dixit, M.; Kovacheva, D.; Talianker, M.; Haik, O.; Grinblat, Y.; Erikson, E. M.; Ghanty, C.; Major, D. T.; Markovsky, B.; Aurbach, D. Stabilizing Nickel-Rich Layered Cathode Materials by a High-Charge Cation Doping Strategy: Zirconium-Doped LiNi0.6Co0.2Mn0.2O2. J. Mater. Chem. A 2016, 4, 16073-16084.

http://pubs.rsc.org/en/Content/ArticleLanding/2016/TA/c6ta06740a#!divAbstract 

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80. Salama, M.; Shtrenberg, I.; Gizbar, H.; Nitoker, N.; Kosa, M.; Adamsky, K. K.; Ari, M.; Shimon, L. J. W.; Gottilieb, H. E.; Major, D. T.; Gofer, Y.; Aurbach, D. Unique Behavior of dimethoxyethane (DME)/Mg(N(SO2CF3)2)2 Solutions. J. Phys. Chem. C 2016, 120, 19586-19594. http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.6b07733 

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79. Pshetitsky, Y.; Eitan, R.; Verner, G.; Kohen, A.; Major, D. T. Improved Sugar Puckering Profiles for Nicotinamide Ribonucleoside for Hybrid QM/MM Simulations. J. Chem. Theory Comp. 2016, 12, 5179-5189. http://pubs.acs.org/doi/abs/10.1021/acs.jctc.6b00401 

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78. Das, S.; Dixit, M.; Major, D. T. First Principles Model Calculations of the Biosynthetic Pathway in Selinadiene Synthase. Bioorg. Med. Chem. 2016, 24, 4867-4870. http://www.sciencedirect.com/science/article/pii/S096808961630493X 

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77. Dixit, M.; Das, S.; Mhashal, A. R.; Eitan, R.; Major, D. T. Practical aspects of multiscale classical and quantum simulations of enzyme reactions. Methods in Enzymology 2016, 577, 251-286 (Invited review). http://www.sciencedirect.com/science/article/pii/S0076687916300817 

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76. Guo, Q.; Gakhar, L.; Wickersham, K.; Francis, K.; Vardi-Kilshtain, A.; Major, D. T.; Cheatum, C.; Kohen, A. Structural and Kinetic Studies of Formate Dehydrogenase from Candida boidinii. Biochemistry 2016, 55, 2760-2771.

http://pubs.acs.org/doi/abs/10.1021/acs.biochem.6b00181 

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75. Levi Hevroni, B.; Major, D. T.; Dixit, M.; Mhashal, A. R.; Das, S.; Fischer, B. Nucleoside-2’,3’/3’,5’-Bis(thio)phosphate are Zn(II)/Cu(II)-Chelators Capable of Disassembly of Amyloid Beta(1-42)–Zn(II)/Cu(II) Aggregates via Zn(II)/Cu(II)-chelation. Org. Biomol. Chem. 2016, 14, 4640-4653. http://pubs.rsc.org/en/Content/ArticleLanding/2016/OB/C6OB00613B 

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74. Dutta, P.; Pramanick, S.; Singh, V.; Major, D. T.; Das, D.; Chatterjee, S. Anomalous magnetotransport behavior in Fe doped MnNiGe alloys. Phys. Rev. B 2016, 93, 134408. http://journals.aps.org/prb/abstract/10.1103/PhysRevB.93.134408 

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73. Singh. V.; Major, D. T. Electronic Structure and Bonding in Co-based Single and Mixed Valence Oxides: A Quantum Chemical Perspective. Inorg. Chem. 2016, 55, 3307-3315. http://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.5b02426 

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72. Dixit, M.; Major, D. T.; Pal, S. Hydrogen adsorption in ZIF-7: A DFT and ab-initio molecular dynamics study. Chem. Phys. Lett. 2016, 651, 178-182. http://www.sciencedirect.com/science/article/pii/S0009261416301397 

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71. Kosa, M.; Aurbach, D.; Major, D. T. First-principles evaluation of the inherent stabilities of pure LixMPO4 (M=Mn, Fe, Co,) and Mixed Binary LixFeyM'1-yPO4 (M'=Mn, Co) Olivine Phosphates. Mater. Chem. Phys. 2016, 174, 54-58.

http://www.sciencedirect.com/science/article/pii/S0254058416300694 

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70. Singh, V.; Dixit, M.; Kosa, M.; Major, D. T.; Levi, E.; Aurbach, D. Is it true that the normal valence-length correlation is irrelevant for metal-metal bonds? Chem. Eur. J. 2016, 22, 5269-5276. http://onlinelibrary.wiley.com/doi/10.1002/chem.201504161/full 

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69. Dixit, M.; Kosa, M.; Srur Lavi, O.; Markovsky, B.; Aurbach, D.; Major, D. T. Thermodynamic and Kinetic Studies of LiNi0.5Co0.2Mn0.3O2 as a Positive Electrode Material for Li-ion Batteries using First Principles. Phys. Chem. Chem. Phys. 2016, 18, 6799-6812. http://pubs.rsc.org/en/Content/ArticleLanding/2016/CP/c5cp07128c#!divAbstract 

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68. Kosa, M.; Barad, H.; Singh, V.; Keller, D.; Shimanovich, K.; Rühle, S.; Anderson, A.; Zaban, A.; Major, D. T. A Combined Computational and Experimental Investigation of Mg Doped α-Fe2O3. Phys. Chem. Chem. Phys. 2016, 18, 781-791.

http://pubs.rsc.org/en/Content/ArticleLanding/2016/CP/c5cp05987a#!divAbstract 

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67. Singh, V.; Gershinsky, Y.; Kosa, M.; Dixit, M.; Zitoun, D.; Major, D. T. Magnetism in olivine-type LiCo1-xFexPO4 cathode materials: Bridging theory and experiment. Phys. Chem. Chem. Phys. 2015, 17, 31202 - 31215. http://pubs.rsc.org/en/Content/ArticleLanding/2015/CP/c5cp04871k#!divAbstract 

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66. Azran, S.; Danino, O.; Förster, D.; Kenigsberg, S.; Reiser, R.; Dixit, M.; Singh, V.; Major, D. T.; Fischer, B. Identification of Highly Promising Anti-Oxidants / Neuroprotectants Based on Nucleoside 5’-Phosphorothioate Scaffold. Synthesis, Activity, and Mechanisms of Action. J. Med. Chem. 2015, 58, 8427-8443.

http://pubs.acs.org/doi/abs/10.1021/acs.jmedchem.5b00575 

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65. Levy, N.; Mahammed, A.; Kosa, M.; Major, D. T.; Gross, Z.; Elbaz, L. Metal-corroles as non-precious metal catalysts for oxygen reduction. Angew. Chem. Int. Ed. 2015, 54, 14080-14084. http://onlinelibrary.wiley.com/doi/10.1002/anie.201505236/abstract 

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64. Eizig, Z.; Major, D. T.; Kasdan, H. L.; Afrimzon, E.; Zurgil, N.; Deutsch, M. Analysis of the spectroscopic Aspects of the Cationic Dye Basic Orange 21. J. Phys. Chem. A 2015, 119, 9794-9804. http://pubs.acs.org/doi/10.1021/acs.jpca.5b07339 

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63. Dixit, M.; Engel, H.; Eitan, R.; Aurbach, D.; Levi, M.; Kosa, M.; Major, D. T. Classical and Quantum Modeling of Li and Na Diffusion in FePO4. J. Phys. Chem. C 2015, 119, 15801-15809. http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5b00405

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62. Sayer, A. H.; Blum, E.; Major, D. T.; Vardi-Kilshtain, A.; Levi-Hevroni, B.; Fischer, B. Adenosine/Guanosine-3',5’-Bis-Phosphate as Biocompatible and Selective Zn2+-Ion Chelators. Characterization and Comparison with Adenosine/Guanosine-5’-Di-Phosphate. Dalton Trans. 2015, 44, 7305-7317.

http://pubs.rsc.org/-/content/articlelanding/2015/dt/c5dt00080g#!divAbstract 

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61. Vardi-Kilshtain, A.; Nitoker, N.; Major, D. T. Nuclear Quantum Effects and Kinetic Isotope Effects in Enzyme Reactions. Arch. Biochem. Biophys. Invited Review. 2015 , 582, 18-27. http://www.sciencedirect.com/science/article/pii/S0003986115001101 

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60. Aurbach, D.; Srur-Lavi, O.; Ghanty, C.; Dixit, M.; Haik, O.; Talianker, M.; Grinblat, J.; Leifer, N.; Lavi, R.; Major, D. T.; Goobes, G.; Zinigrad, E.; Erickson, E.; Kosa, M.; Markovsky, B.; Lampert, J.; Volkov, A.; Shin, J.-Y.; Garsuch, A. Studies of Aluminum-Doped LiNi0.5Co0.2Mn0.3O2: Electrochemical Behavior, Aging, Structural Transformations, and Thermal Characteristics. J. Electrochem. Soc. 2015, 162, A1014-A1027. http://jes.ecsdl.org/content/162/6/A1014.abstract 

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59. Pariente-Cohen, N.; Weitman, M.; Major, D. T.; Gottlieb, H.; Hoz, S.; Nudelman, A. Acylation or Phosphorylation of Hydroxyurea Unexpectedly Take Place on N rather than on O, Leading to the Formation of Amides Instead of the Expected Esters. RCS Advances 2015, 5, 24038-24043. http://pubs.rsc.org/en/Content/ArticleHtml/2015/RA/c5ra01016k 

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58. Engel, H.; Eitan, R.; Azuri, A.; Major, D. T. Nuclear Quantum Effects in Chemical Reactions via Higher-Order Path-Integral Calculations. Chem. Phys. 2015, 450-451, 95-101. http://www.sciencedirect.com/science/article/pii/S0301010415000038 

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57. Nitoker, N.; Major, D. T. Understanding the Reaction Mechanism and Intermediate Stabilization in Serine Racemase Using Multiscale Quantum-Classical Simulations. Biochemistry 2015, 54, 516-527. http://pubs.acs.org/doi/abs/10.1021/bi500984m 

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56. Singh, V.; Kosa, M.; Majhi, K.; Major, D. T. Putting DFT to the test: A first principles study of electronic, magnetic and optical properties of Co3O4. J. Chem. Theory Comp. 2015, 11, 64-72. http://pubs.acs.org/doi/abs/10.1021/ct500770m 

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55. Doron, D.; Stojkovic, V.; Gakhar, L.; Kohen, A.; Major, D. T. Free Energy Simulations of Active-Site Mutants of Dihydrofolate Reductase. J. Phys. Chem. B 2015, 119, 906-916(Invited paper, Jorgensen Festschrift).

http://pubs.acs.org/doi/abs/10.1021/jp5059963 

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54. Kosa, M.; Major, D. T. Structural Trends in Hybrid Perovskites, [Me2NH2] M [HCOO]3 (M=Mn, Fe, Co, Ni, Zn). Computational Assessment Based on Bader Charge Analysis. Crystal Eng. Comm. 2015, 17, 295-298.

http://pubs.rsc.org/en/content/articlepdf/2014/ce/c4ce01387e 

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53. Toledano, T.; Sazan, H.; Barnea-Nehoshtan, L.; Mukhopadhyay, S.; Alon, H.; Lerman, K.; Bendikov, T.; Major, D. T.; Sukenik, C.; Vilan, A.; Cahen, D. Odd-Even Effect in Molecular Electronic Transport via an Aromatic Ring. Langmuir 2014, 30, 13596-13605.

http://pubs.acs.org/doi/abs/10.1021/la503536f 

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52. Carvalho, A. T. P.; Barrozo, A.; Doron, D.; Vardi Kilshtain, A.; Major, D. T.; Kamerlin, S. C. L. Challenges in Computational Studies of Enzyme Structure, Function and Dynamics. J. Mol. Graph. Mod. 2014, 54, 62-79 (Invited paper). http://www.sciencedirect.com/science/article/pii/S1093326314001570

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51. Yeung, H. H.-M.; Kosa, M.; Griffin, J. M.; Grey, C. P.; Major, D. T.; Cheetham, A. K. Topotactic elimination of water across a C-C ligand bond in a dense 3-D metal-organic framework. Chem. Comm. 2014, 50, 13292-13295. http://pubs.rsc.org/en/content/articlehtml/2014/cc/c4cc06136e 

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50. Kovaliov, M.; Weitman, M.; Major, D. T.; Fischer, B. Phenyl-Imidazolo-Cytidine Analogues: Structure-Photophysical Activity Relationship and Ability to Detect Single DNA Mismatch. J. Org. Chem. 2014, 79, 7051-7062. http://pubs.acs.org/doi/abs/10.1021/jo5011944 

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49. Gat, Y.; Vardi-Kilshtain, A.; Grossman, I.; Major, D. T.; Fass, D. Enzyme structure captures four cysteines aligned for disulfide relay. Protein Sci. 2014, 23, 1102-1112. https://dx.doi.org/10.1002%2Fpro.2496 

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48. Roston, D.; Kohen, A.; Doron, D.; Major, D. T. Simulations of Remote Mutants of Dihydrofolate Reductase Reveal the Nature of a Network of Residues Coupled to Hydride Transfer. J. Comput. Chem. 2014, 35, 1411-1417. http://onlinelibrary.wiley.com/doi/10.1002/jcc.23629/abstract 

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47. Doron, D.; Kohen, A.; Nam, K.; Major, D. T. How accurate are transition states from simulations of enzymatic reactions? J. Chem. Theory Comput. 2014, 10, 1863-1871. http://pubs.acs.org/doi/abs/10.1021/ct5000742 

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46. Major, D. T.; Freud, Y.; Weitman, M. Catalytic Control in Terpenoid Cyclases: Multiscale Modeling of Thermodynamic, Kinetic, and Dynamic Effects. Curr. Opin. Chem. Biol. 2014, 21, 25-33 (Invited paper). http://www.sciencedirect.com/science/article/pii/S1367593114000349 

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45. Doron, D.; Weitman, M.; Vardi-Kilshtain, A.; Azuri, A.; Engel, H.; Major, D. T. Multi-scale quantum-classical simulations of enzymes. Isr. J. Chem. 2014, 54, 1108-1117 (Invited paper). http://onlinelibrary.wiley.com/doi/10.1002/ijch.201400026/abstract 

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44. Zilbershtein-Shklanovsky , L.; Weitman, M.; Major, D. T.; Fischer, B. Rules for the design of highly fluorescent nucleoside probes: 8-(substituted cinnamyl)-adenosine analogues. J. Org. Chem. 2013, 78, 11999-12008. http://pubs.acs.org/doi/abs/10.1021/jo402050x 

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43. Osnis, A.; Kosa, M.; Aurbach, D.; Major, D. T. Systematic first-principles investigation of mixed transition metal olivine phosphates LiM1-yM’yPO4 (M/M’=Mn, Fe, Co) as cathode materials. J. Phys. Chem. C 2013, 117, 17919–17926. http://pubs.acs.org/doi/abs/10.1021/jp402755r 

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42. Buhbut, S.; Clifford, J. N.; Kosa, M.; Anderson, A.; Shalom, M.; Major, D. T.; Palomares, E.; Zaban, A. Controlling dye aggregation, injection energetics, and catalytic recombination in organic sensitizer based dye cells using a single electrolyte additive. Energy Environ. Sci. 2013, 6, 3046-3053. http://pubs.rsc.org/en/content/articlepdf/2013/ee/c3ee41486h 

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41. Vardi-Kilshtain, A.; Doron, D.; Major, D. T. Quantum and classical simulations of orotidine monophosphate decarboxylase: Support for a direct decarboxylation mechanism. Biochemistry 2013, 52, 4382-4390. http://pubs.acs.org/doi/abs/10.1021/bi400190v 

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40. Pour, N.; Gofer, Y.; Major, D. T.; Keinan-Adamsky, K.; Gottlieb, H.; Aurbach, D. Multinuclear magnetic resonance spectroscopy and density function theory calculations for the identification of the equilibrium species in THF solutions of organo-metallic complexes suitable as electrolyte solutions for rechargeable Mg batteries. Organometallics 2013, 32, 3165-3173. http://pubs.acs.org/doi/abs/10.1021/om300865a 

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39. Major, D. T.; Weitmann, M. Electrostatically Guided Dynamics - the Root of Fidelity in a Promiscuous Terpene Synthase? J. Am. Chem. Soc. 2012, 134, 19454-19462. http://pubs.acs.org/doi/abs/10.1021/ja308295p 

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38. Vardi-Kilshtain, A.; Major, D. T.; Kohen, A.; Engel, H.; Doron, D. Hybrid Quantum and Classical Simulations of the Formate Dehydrogenase Catalyzed Hydride Transfer Reaction on an Accurate Semi-Empirical Potential Energy Surface. J. Chem. Theory Comput. 2012, 8, 4786-4796. http://pubs.acs.org/doi/abs/10.1021/ct300628e

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37. Doron, D.; Kohen, A.; Major, D. T. Collective Reaction Coordinate for Hybrid Quantum and Molecular Mechanics Simulations: A Case Study of the Hydride Transfer in Dihydrofolate Reductase. J. Chem. Theory Comput. 2012, 8, 2484-2496. http://pubs.acs.org/doi/abs/10.1021/ct300235k

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36. Stern, N.; Major, D. T.; Gottlieb, H. E.; Weizman, D.; Fischer, B. Speciation and Characterization by Potentiometric Titrations, NMR, and Molecular Dynamics Simulations. J. Biol. Inorg. Chem. 2012, 17, 861-879. http://www.springerlink.com/content/0949-8257/10.1007/s00775-012-0903-2

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35. Engel, H.; Doron, D.; Kohen, A.; Major, D. T. Momentum Distribution as a Fingerprint of Quantum Delocalization in Enzymatic Reactions: Open-Chain Path-Integral Simulations of Model Systems and the Hydride Transfer in Dihydrofolate Reductase. J. Chem. Theory Comput. 2012, 8, 1223-1234.
http://pubs.acs.org/doi/abs/10.1021/ct200874q

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34. Osnis, A.; Sukenik, C. N.; Major, D. T. Structure of Carboxyl Acid Terminated Self-Assembled Monolayers from Molecular Dynamics Simulations and Hybrid Quantum Mechanics-Molecular Mechanics Vibrational Normal Mode Analysis. J. Phys. Chem. C 2012, 116, 770-782. http://pubs.acs.org/doi/abs/10.1021/jp208443u

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33. Vardi-Kilshtain, A.; Azuri, A.; Major, D. T. Path-Integral Calculations of Heavy Atom Kinetic Isotope Effects in Condensed Phase Reactions Using higher order trotter factorizations. J. Comp. Chem. 2012, 33, 435-441. http://onlinelibrary.wiley.com/doi/10.1002/jcc.21986/abstract

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32. Doron, D.; Major, D. T.; Kohen, A.; Thiel, W.; Wu, X. Hybrid quantum and classical simulations of the dihydrofolate reductase catalyzed hydride transfer reaction on an accurate semi-empirical potential energy surface. J. Chem. Theory Comput. 2011, 7, 3420-3437. http://pubs.acs.org/doi/abs/10.1021/ct2004808

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31. Lin, Y. L.; Gao, J.; Rubinstein, A.; Major, D. T. Molecular Dynamics Simulations of the Intramolecular Proton Transfer and Carbanion Stabilization in the Pyridoxal 5-phosphate Dependent Enzymes L-Dopa Decarboxylase and Alanine Racemase. Invited review. BBA Proteins and Proteomics 2011, 1814, 1438-1446. http://dx.doi.org/10.1016/j.bbapap.2011.05.002

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30. Margulis-Goshen, K.; Weitman, M.; Major, D. T.; Magdassi, S. Inhibition of Crystallization and Growth of Celecoxib nanoparticles formed from volatile microemulsions. J. Pharm Sci. 2011, 100, 4390-4400. http://onlinelibrary.wiley.com/doi/10.1002/jps.22623/abstract

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29. Pour, N.; Gofer, Y. Major, D. T.; Aurbach, D. Structural Analysis of Electrolyte Solutions for Rechargeable Mg Batteries Comprising Magnesium-Aluminate Chloro-Phenyl Complexes by Electrochemical, Spectroscopic, Diffractometric means and DFT Calculations. J. Am. Chem. Soc. 2011, 133, 6270-6278. http://pubs.acs.org/doi/abs/10.1021/ja1098512

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28. Azuri, A.; Engel, H.; Doron, D.; Major, D. T. Path-Integral Calculations of nuclear quantum effects in model systems, small molecules, and enzymes via gradient-based forward corrector algorithms. J. Chem. Theory Comput. 2011, 7, 1273-1286. http://pubs.acs.org/doi/abs/10.1021/ct100716c

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27. Weitman, M.; Lerman, K.; Nudelman, A.; Major D. T.; Hizi, A.; Herschhorn, A. Structure-Activity Relationship Studies of 1-(4-Chloro-2,5-dimethoxyphenyl)-3-(3-propoxypropyl)thiourea, a Non-nucleoside Reverse Transcriptase Inhibitor of Human Immunodeficiency Virus Type-1. Eur. J. Med. Chem. 2011, 46, 447-467. http://dx.doi.org/10.1016/j.ejmech.2010.11.003

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26. Stern, N.; Major, D. T.; Gottlieb, H. E.; Weizman, D.; Fischer, B. What is the Conformation of Physiologically-Active Dinucleoside Polyphosphates in an Aqueous Solution? Conformational Analysis of Free Dinucleoside Polyphosphates by NMR and Molecular Dynamics Simulations. Org. Biomol. Chem. 2010, 8, 4637-3652. http://pubs.rsc.org/en/content/articlehtml/2010/ob/c005122e

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25. Rubinstein, A.; Major, D. T. Understanding catalytic specificity in alanine racemase from Quantum Mechanical and Molecular Mechanical simulations of the arginine 219 mutant. Biochemistry 2010, 49, 3957-3964. http://pubs.acs.org/doi/abs/10.1021/bi1002629

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24. Weitman, M.; Major, D. T. Challenges posed to bornyl diphosphate synthase: Diverging reaction mechanisms in monoterpenes. J. Am. Chem. Soc. 2010, 132, 6349-6360. http://pubs.acs.org/doi/abs/10.1021/ja910134x

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23. Gabashvili, A.; Major, D. T.; Perkas, N.; Gedanken, A. The sonochemical synthesis and characterization of mesoporous chiral titania using a chiral inorganic precursor. Ultrason. Sonochem. 2010, 17, 605-609. http://dx.doi.org/10.1016/j.ultsonch.2009.10.019

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22. Weitman, M.; Lerman, L.; Nudelman, A.; Major, D. T.; Gottlieb, H. E. Facile structural elucidation of imidazoles and oxazoles based on NMR spetroscopy and quantum mechanical calculations. Tetrahedron 2010, 66, 1465-1471. http://dx.doi.org/10.1016/j.tet.2009.12.019

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21. Margulis-Goshen, K.; Netivi, H.; Major, D. T.; Gradzielski, M.; Raviv, U.; Magdassi, S. Formation of organic nanoparticles from volatile microemulsions. J. Colloid Interface Sci. 2010, 342, 283-292. http://dx.doi.org/10.1016/j.jcis.2009.10.024

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20. Major, D. T.; Heroux, A.; Orville, A. M.; Valley, M. P.; Fitzpatrick, P. F.; Gao, J. Differential quantum tunneling contributions in nitroalkane oxidase catalyzed and the uncatalyzed proton transfer reaction. Proc. Nat. Acad. Sci. U.S.A. 2009, 106, 20734-20739. http://www.pnas.org/content/106/49/20734.full

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19. Rubinstein, A.; Major, D. T. Catalyzing racemizations in the absence of a cofactor: The reaction mechanism in proline racemase. J. Am. Chem. Soc. 2009, 131, 8513-8521. http://pubs.acs.org/doi/abs/10.1021/ja900716y

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18. Nizri, G.; Lagerge, S.; Kamyshny, A.; Major, D. T.; Magdassi, S. Polymer-Surfactant Interactions: Binding Mechanism of Sodium Dodecyl Sulfate to Poly(diallyldimethylammonium chloride). J. Colloid Interface Sci. 2008, 320, 74-81. http://dx.doi.org/10.1016/j.jcis.2008.01.016

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17. Gao, J.; Wong, K.-Y.; Major, D. T. Combined QM/MM and path integral simulations of kinetic isotope effects in the proton transfer reaction between nitroethane and acetate ion in water. J. Comput. Chem. 2008, 29, 514-522. http://onlinelibrary.wiley.com/doi/10.1002/jcc.20810/abstract

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16. Braverman, S.; Pechenick-Azizi, T.; Major, D. T.; Sprecher, M. b-Halo-a,b-Unsaturated g-Sultones. J. Org. Chem. 2007, 72, 6824-6831. http://pubs.acs.org/doi/abs/10.1021/jo071085q

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15. Major, D.T.; Gao, J. An Integrated Path Integral and Free Energy Perturbation-Umbrella Sampling Method for Computing Kinetic Isotope Effects of Chemical Reactions in Solutions and in Enzymes. J. Chem. Theory Comput. 2007, 3, 949-960. http://pubs.acs.org/doi/abs/10.1021/ct600371k

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14. Major, D.T.; Gao, J. A Combined QM/MM Study of the Reaction Mechanism and a-Amino Acidity in Alanine Racemase. J. Am. Chem. Soc. 2006, 128, 16345-16357. http://pubs.acs.org/doi/abs/10.1021/ja066334r

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13. Major, D.T.; Nam, K.; Gao, J. Transition State Stabilization and a-Amino Acidity in Alanine Racemase. J. Am. Chem. Soc. 2006, 128, 8114-8115. http://pubs.acs.org/doi/abs/10.1021/ja062272t

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12.  Gao, J.; Ma, S.; Major, D.T.; Nam, K.; Pu, J.; Truhlar, D. G. Mechanism and Free Energies of Enzymatic Reactions. Chem. Rev. 2006, 106, 3188-3209 (Invited paper). http://pubs.acs.org/doi/abs/10.1021/cr050293k

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11.  Major, D.T.; Garcia-Viloca, M.; Gao, J. Path-integral simulations of proton transfer reactions in aqueous solution using a combined QM/MM potential. J. Chem. Theory Comput. 2006, 2, 236-245. http://pubs.acs.org/doi/abs/10.1021/ct050257t

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10. Major, D.T.; York, D. M.; Gao, J. Solvent polarization and kinetic isotope effects in nitroethane deprotonation and implications to the nitroalkane oxidase reaction.  J. Am. Chem. Soc. 2005, 127, 16374-16375. http://pubs.acs.org/doi/abs/10.1021/ja055881u

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9. Major, D.T.; Gao, J. Implementation of the bisection sampling method in path-integral simulations. J. Mol. Graph. Mod. 2005, 24, 121-127 (Invited paper for special issue in honor of Prof. Ian Hillier). http://dx.doi.org/10.1016/j.jmgm.2005.04.002

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8. Major, D. T.; Nahum, V.; Wang, Y. F.; Reiser, G.; Fischer, B. Molecular recognition in purinergic receptors. 2. Diastereoselectivity of the h-P2Y(1)-receptor. J. Med. Chem. 2004, 47, 4405-4416. http://pubs.acs.org/doi/abs/10.1021/jm049771u

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7. Major, D. T.; Fischer, B. Molecular recognition in purinergic receptors. 1. A comprehensive computational study of the h-P2Y(1)-receptor. J. Med. Chem. 2004, 47, 4391-4404. http://pubs.acs.org/doi/abs/10.1021/jm049772m

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6. Major, D. T.; Fischer, B. Theoretical study of the pH-dependent photophysics of N1,N6-ethenoadenine and N3,N4-ethenocytosine. J. Phys. Chem. A. 2003, 107, 8923-8931. http://pubs.acs.org/doi/abs/10.1021/jp0340515

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5. Major, D. T.; Laxer, A.; Fischer, B. Protonation studies of modified adenine and adenine nucleotides by theoretical calculations and 15N NMR. J. Org. Chem. 2002, 67, 790-802. http://pubs.acs.org/doi/abs/10.1021/jo0107554

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4. Laxer, A.; Major, D. T.; Gottlieb, H. E.; Fischer, B. (15N (5))-labeled adenine derivatives: Synthesis and studies of tautomerism by 15N NMR spectroscopy and theoretical calculations. J. Org. Chem. 2001, 66, 5463-5481. http://pubs.acs.org/doi/abs/10.1021/jo010344n

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3.  Major, D. T.; Halbfinger, E.; Fischer, B. Molecular Recognition of Modified Adenine Nucleotides by the P2Y1-Receptor. Part II. A Computational Approach. J. Med. Chem. 1999, 42, 5338-5347. http://pubs.acs.org/doi/abs/10.1021/jm9901576

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2. Fischer, B.; Halbfinger, E.; Major, D. T.; Ritzmann, M.; Ubl, J. J.; Reiser, G.; Boyer, J. L.; Harden, K. T. Molecular recognition of modified adenine nucleotides by the P2Y1-receptor. Part I. A synthetic, biochemical and NMR approach. J. Med. Chem. 1999, 42, 5325-5337. http://pubs.acs.org/doi/abs/10.1021/jm990156d

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1. Fischer, B.; Yefidoff, R.; Major, D. T.; Rutman-Halili, I.; Shneyvays, V.; Zinman, T.; Jacobson, K. A.; Shainberg A. Characterization of ‘mini-nucleotides’ as P2X-receptor agonists in rat cardiocytes culture. An integrated synthetic, biochemical and theoretical study. J. Med. Chem. 1999, 42, 2685-2696. http://pubs.acs.org/doi/abs/10.1021/jm990085i

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4. Major, D. T.; Eitan, R.; Das, S.; Mhashal, A.; Singh, V. Nuclear Quantum Effects in Enzymatic Reactions. In Simulating Enzyme Reactivity, Editor Tunon, I.; Moliner, V. pp. 340-374, RCS Publishing; Cambridge, UK, 2017.

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3. Wong, K.-Y.; Song, L.; Xie, W.; Major, D. T.; Lin, Y.-L.; Cembran, A.; Gao, J. Quantum Mechanical Methods for Biomolecular Simulations. in Multi-Scale Quantum Models for Biocatalysis. Modern Techniques and Applications, Editor York, D. M., Lee, T. -S., pp. 79-101, Springer; Netherlands, 2009.

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2. Gao, J.; Wong, K.-Y.; Major, D. T.; Cembran, A.; Song, L.; Lin, Y.-L.; Fan, Y.; Ma, S. Kinetic Isotope Effects from Hybrid Classical and Quantum Path-Integral Simulations. in Quantum Tunnelling in Enzyme-Catalyzed Reactions, Editor Scrutton, N. S.; Allemann, R. K., pp. 105-131, RCS Publishing; Cambridge, UK, 2009.

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1. Gao, J.; Major, D. T.; Fan, Y.; Lin, Y.-L.; Ma, S.; Wong, K.-Y. Hybrid Quantum and Classical Methods for Computing Kinetic Isotope Effects of Reactions in Solution and in Enzymes. in Molecular Modeling of Proteins, Editor Andreas Kukol, pp. 36-72, The Humana Press Inc.; Totwa, NJ, 2007.

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The Major Group 

Computational Chemistry • Chemical Biology • Materials Science