פרופ' דן תומס מאיור

Articles

1. Himpich, S.; Ringel, M.; Schwartz, R.; Dimos, N.; Driller, R.; Helmer, C. P. O.; Gupta, P. K.; Major, D. T.; Brück, T.; Loll, B. How can CotB2^V80L alter the product profile? ChemCatChem 2024 Accepted.
2. Vangapally, N.; Lusztig, D.; Rathod, S.; Bano, A.; Scalar, H.; Akella, S. H.; Noked, M.; Major, D. T.; Halalay, I. C.; Sriramulu, S.; Luski, S.; Aurbach, D. Fluorinated Co-solvents Enable Excellent Performances of Practical Cells Comprising Li_xSiO-Graphite Composite anodes and LiNi_0.89Co_0.05Mn_0.05Al_0.01O₂ (NCMA) cathodes. Small 2024 Accepted.
3. Lohani, H.; Kumar, A.; Bano, A.; Ghosh, A.; Kumari, P.; Ahuja, A.; Sengupta, A.; Kumar, D.; Major, D. T.; Mitra, S. Inclusion of Anion Additives in the Inner Solvation Shell to Regulate the Composition of Solid Electrolyte Interphase. Adv. Ener. Mat. 2024 Accepted.
4. Tarannam, N.; Gupta, P. K.; Zev, S.; Major, D. T. Stability Trends in Carbocation Intermediates Stemming from Germacrene A and Hedycaryol. Beilstein J. Org. Chem. 2024 Accepted.
5. Ballas, E.; Nimkar, A.; Bergan, G.; Elazari, R.; Sharon, D.; Levi, M. D.; Major, D. T.; Mandler, D.; Shpigel, N.; Aurbach, D. Self-discharge in flowless Zn-Br₂ batteries and its mitigation. Energy Storage Mater. 2024 Accepted.
6. Schwartz, R.; Zev, S.; Major, D. T. Mechanistic Docking in Terpene Synthases using EnzyDock. Methods Enzymol. 2024 Accepted.
7. Sengupta, A.; Kumar, A.; Bano, A.; Ahuja, A.; Lohani, H.; Akella, S. H.; Kumari, P.; Noked, M.; Major, D. T.; Mitra, S. Unleashing the Impact of Heteroatom-doped, Single Crystal, Cobalt-free P2-type Na_0.67Ni_0.33Mn_0.67O₂ on Elevating the Cycle Life of Sodium-ion Batteries. Energy Storage Mater. 2024, 69, 103435.
8. Schwartz, R.; Zev, S.; Major, D. T. Differential Substrate Sensing in Terpene Synthases from Plants and Microorganisms. Insights from Structural, Bioinformatic, and EnzyDock Analyses. Angew. Chem. Int. Ed. 2024, e202400743.
9. Yeshaya, N.; Gupta, P. K.; Major, D. T.; Dym, O.; Morgenstern, D.; Fass, D. VWD Domain Stabilization by Autocatalytic Asp-Pro Cleavage. Protein Sci. 2024, 33, e4929.
10. Nam, K.; Shao, Y.; Major, D. T.; Wolf-Watz, M. Perspectives on computational enzyme modeling: From mechanisms to design and drug development. ACS Omega 2024, 9, 7393-7412.
11. Roth, M.; Toker, Y.; Major, D. T. A Monte Carlo-Simulated Annealing and Machine Learning Based Funneled Approach for Finding the Global Minimum Structure of Molecular Clusters. ACS Omega 2024, 9, 1, 1298–1309.
12. El Halya, N.; Aqil, M.; El Ouardi, K.; Bano, A.; El Bendali, A.; Hdidou, L.; Amine, R.; Son, S. B.; Ghamouss, F.; Major, D. T.; Amine, K.; Alami, J.; Dahbi, M. Biopolymer-Assisted Synthesis of P-Doped TiO₂ Nanoparticles for HighPerformance Li-ion Batteries: A Comprehensive Study. Batter. Supercaps 2024, 7, e202300424.
13. Nimkar, A.; Alam, K.; Bergman, G.; Levi, M.; Major, D. T.; Shpigel, N.; Aurbach, D. Is ‘Water in Salt’ Electrolytes the Ultimate Solution? Achieving High Stability of Organic Anodes in Diluted Electrolyte Solutions Via a Wise Anions Selection. Angew. Chem. Int. Ed. 2023, 62, e202311373.
14. Bano, A.; Noked, M.; Major, D. T. Theoretical Insights into High Entropy Ni-rich Layered Oxide Cathodes for Low-Strain Li-ion Batteries. Chem. Mater. 2023, 35, 8426-8439.
15. Holin, O.; Gofer, Y.; Major, D. T.; Aurbach, D. Understanding the Unique Thermodynamic Behavior of MgTFSI₂/DME Solutions. Part 1: Phase Diagram, Partial Volumes, and Densities. J. Phys. Chem. C 2023, 127, 14856-14862.
16. Holin, O.; Gofer, Y.; Major, D. T.; Aurbach, D. Understanding the Unique Thermodynamic Behavior of MgTFSI₂/DME Solutions. Part 2: Thermodynamic Hypothesis, Raman Analyses, and Driving Forces. J. Phys. Chem. C 2023, 127, 14863-14873.
17. Kiani, T.; Zev, S.; Major, D. T.; Caciularu, A.; Goldberger, J. SE(3) Equivariant Self-Supervision Pre-training Strategies for 3D Molecular Analysis. 2023 IEEE International Workshop on Machine Learning for Signal Processing, Sept. 17–20, 2023, Rome, Italy.
18. Gupta, P. K.; Tarannam, N.; Zev, S.; Major, D. T. Multistate Multiscale Docking Study of the Hydrolysis of Toxic Nerve Agents by Phosphotriesterase. Electron. Struct. 2023, 5, 035003.
19. Susaia, F. A.; Bano, A.; Maiti, S.; Grinblat, J.; Chakraborty, A.; Sclar, H.; Kravchuk, T.; Kondrakov, A.; Tkachev, M; Talianker, M.; Major, D. T.; Markovsky, B.; Aurbach, D. Stabilizing Ni-Rich High Energy Cathodes for Advanced Lithium-Ion Batteries: The Case of LiNi_0.9Co_0.1O₂. J. Mater. Chem. A 2023,11, 12958-12972.
20. Major, D. T.; Bano, A. Coexistence of Rashba Effect and Spin-valley Coupling in TiX₂ (X = Te, S and Se) based Heterostructures. Appl. Phys. Lett. 2023, 122, 182403.
21. Major, D. T.; Gupta, P. K.; Gao, J. The Source of Transition State Stabilization in Nitroalkane Oxidase. J. Phys. Chem. B 2023, 127, 151-162.
22. Schwartz, R.; Ruthstein, S.; Major, D. T. Copper Coordination States Affect the Flexibility of Copper Metallochaperone Atox1: Insights from Molecular Dynamics Simulations. Protein Sci. 2022, 31, e4464. https://doi.org/10.1002/pro.4464.
23. Hoz. S.; Major, D. T.; Kolin, G. Cooperative Intrinsic Basicity and Hydrogen Bonding Renders SmI₂More Azaphilic than Oxophilic. ACS Omega 2022, 7, 40021-40024.
24. Levartovsky, Y.; Chakraborty, A.; Kunnikuruvan, S.; Maiti, S.; Grinblat, J.; Talianker, M.; Aurbach, D.; Major, D. T. High energy Ni-rich LiNi_0.85Co_0.1Mn_0.05O₂ cathode material for Li-ion batteries enhanced by Nd- and Y-doping. A structural, electrochemical, and thermal investigation. ACS Appl. Ener. Mater. 2022, 5, 11142-11151.
25. Zev, S.; Ringel, M.; Driller, R.; Loll, B.; Brück, T.; Major, D. T. Understanding the Competing Pathways Leading to Hydropyrene and Isoelisabethatriene. Beilstein J. Org. Chem. 2022, 18, 972-978.
26. Kim, B.; Kang, K. Expert Opinion: Major, D. T. Stabilizing oxygen redox chemistry for the realization of high-capacity batteries. Nat. Sustain. 2022. 5, 647-648. https://doi.org/10.1038/s41893-022-00891-y.
27. Zev, S.; Gupta, P. K.; Pahima, E.; Major, D. T. Benchmark Study of QM and QM/MM Methods for Carbocation Chemistry. J. Chem. Theory Comput. 2022, 18, 167-178.
28. Turgeman, M.; Wineman-Fisher, V.; Malchick, F.; Saha, A.; Bergman, G.; Gavriel, B.; Penki, T. R.; Nimkar, A.; Baranauskaite, V.; Aviv, H.; Fan, T.; Tischler, Y. R.; Levi, M. D.; Noked, M.; Major, D. T.; Shpigel, N.; Aurbach, D. New Cost-effective Aqueous Electrolyte Enables Highly Stable Operation of 2.15V Lithium-Ion Battery. Cell Reports Physical Science 2022, 3, 100688.
29. Schwartz, R.; Ruthstein, S.; Major, D. T. Molecular Dynamics Simulations of the Apo- and Holo-States of the Copper Binding Protein CueR Reveal Principal Bending and Twisting Motions. J. Phys. Chem. B 2021, 125, 9417-9425.
30. Shpigel, N.; Chakraborty, A.; Malchik, F.; Bergman, G.; Nimkar, A.; Gavriel, B.; Turgeman, M.; Hong, C.; Lukatskaya, M. R.; Levi, M.; Gogotsi, Y.; Major, D. T.; Aurbach, D. Can anions be inserted into MXene? J. Am. Chem. Soc. 2021, 143, 12552-12559.
31. Susai, F. A.; Raman, R.; Chakraborty, A.; Leifer, N.; Nanda, R.; Kunnikuruvan, S.; Kravchuk, T.; Grinblat, J.; Ezersky, V.; Sun, R.; Deepak, F. L.; Erk, C.; Wu, X.; Maiti, S.; Sclar, H.; Goobes, G.; Major, D. T.; Talianker, M.; Markovsky, B.; Aurbach, D. Boron Doped Ni-Rich LiNi0.85Co0.10Mn0.05O2 Cathode Materials: Uniqueness of a Small-Size Dopant Studied by Structural Analysis, Computational Modeling, Electrochemical Performance, and Monitoring ⁶Li and ¹¹B in Cycled Electrodes. Energy Storage Mater. 2021, 42, 594-607.
32. Levartovsky, Y.; Chakraborty, A.; Kunnikuruvan, S.; Maiti, S.; Grinblat, J.; Talianker, M.; Major, D. T.; Aurbach, D. Enhancement of structural, electrochemical, and thermal properties of high energy density Ni-rich LiNi_0.85Co_0.1Mn_0.05O₂ cathode material for Li-ion batteries by niobium doping. ACS Appl. Mater. Interfaces 2021, 13, 34145-34156.
33. Levartovsky, Y.; Kunnikuruvan, S.; Chakraborty, A.; Maiti, S.; Grinblat, J.; Talianker, M.; Major, D. T.; Aurbach, D. Electrochemical and structural studies of LiNi_0.85Co_0.1Mn_0.05O₂, a cathode material for high energy density Li-ion batteries, stabilized by doping with small amounts of tungsten. J. Electrochem. Soc. 2021, 168, 060552.
34. Zev, S.; Raz, K.; Schwartz, R.; Tarabeh, R.; Gupta, P. K.; Major, D. T. Benchmarking the ability of common docking programs to correctly reproduce and score binding modes in SARS-CoV-2 protease M^pro. J. Chem. Inf. Model. 2021, 61, 2957-2966.
35. Mhashal, A.; Major, D. T.; Temperature dependent kinetic isotope effects in R67 dihydrofolate reductase from path integral simulations. J. Phys. Chem. B 2021, 125, 1369-1377.
36. Merget, S.; Catti, L.; Zev, S.; Major, D. T.; Trapp, N.; Tiefenbacher, K. Concentration-dependent self-assembly of an unusually large hexameric hydrogen-bonded molecular cage. Chem. Eur. J. 2021, 27, 4447-4453.
37. Raz, K.; Driller, R.; Dimos, N.; Ringel, M.; Bruck, T.; Loll, B.; Major, D. T. The impression of a non-existing catalytic effect: The role of CotB2 in guiding the complex biosynthesis of cyclooctat-9-en-7-ol. J. Am. Chem. Soc. 2020, 142, 21562-21574. Spotlight: https://pubs.acs.org/doi/pdf/10.1021/jacs.0c12720.
38. Kunnikuruvan, S.; Chakraborty, A.; Major, D. T. A Monte Carlo and Simulated Annealing Based Funneled Approach for the Prediction of Cation Ordering in Mixed Transition-Metal Oxide Materials. J. Phys. Chem. C 2020, 124, 27366-27377.
39. Chae, M. S.; Chakraborty, A.; Kunnikuruvan, S.; Attias, R.; Maddukuri, S.; Gofer, Y.; Major, D. T.; Aurbach, D. Vacancy-Driven High Rate Capabilities in calcium-Doped Na_0.4MnO₂ Cathodes for Aqueous Sodium-Ion Batteries. Adv. Ener. Mat. 2020, 10, 2002077-7.
40. Chakraborty, A.; Kunnikuruvan, S.; Zitoun, D.; Major, D. T. First Principle Study of Electrocatalytic Behavior of Olivine Phosphates with Mixed Alkali and Mixed Transition Metal Atoms. RSC Adv. 2020, 10, 29175-29180.
41. Raz, K.; Levi, S.; Gupta, P. K.; Major, D. T. Enzymatic Control of Product Distribution in Terpene Synthases: Insights from Multiscale Simulations. Curr. Opin. Biotech. 2020, 65, 248-258.
42. Levi, S.; Zhang, Q.; Major, D. T. Thermodynamic and Kinetic Control Determine Sesquiterpene Reaction Pathways inside Nano Capsules. ACS Catal. 2020, 10, 6843-6853.
43. Perkal, O.; Qasem, Z.; Turgeman, M.; Schwartz, R.; Gevorkyan-Airapetov, L.; Pavlin, M.; Magistrato, A.; Major, D. T.; Ruthstein, S. Cu(I) controls conformational states in human Atox1 metallochaperone: An EPR and multiscale simulation study. J. Phys. Chem. B 2020, 124, 4399-4411.
44. Syntrivanis, L-. D.; Nemethova, I.; Schmid, D.; Levi, S.; Prescimone, A.; Bissegger, F.; Major, D. T.; Tiefenbacher, K. Four-step access to the sesquiterpene natural product presilphiperfolan-1β-ol and unnatural derivatives via supramolecular catalysis. J. Am. Chem. Soc. 2020, 142, 5896-5900.
45. Kannath, S.; Adamczyk, P.; Ferro-Costas, D.; Fernandez-Ramos, A.; Major, D. T.; Dybala-Defratyka, A. The Role of Microsolvation and Quantum Effects in the Accurate Prediction of Kinetic Isotope Effects: the Case of Hydrogen Atom Abstraction in Ethanol by Atomic Hydrogen in Aqueous Solution. J. Chem. Theory Comput. 2020, 16, 847-859.
46. Chakraborty, A.; K, S.; Kumar, S.; Markovsky, B.; Aurbach, A.; Dixit, M.; Major, D. T. Layered Cathode Materials for Lithium-Ion Batteries: Review of Computational Studies on LiNi_1-x-yCo_xMn_yO₂ and LiNi_1-x-yCo_xAl_yO₂. Chem. Mater. 2020, 32, 915-952.
47. Raz, K.; Driller, R.; Brueck, T.; Loll, B.; Major, D. T. Understanding the Role of Active Site Residues in CotB2 Catalysis Using a Cluster Model. Beilstein J. Org. Chem. 2020, 16, 50-59.
48. Major, D. T.; Kronik, L. Special Issue: Computational Materials Chemistry in Israel. Isr. J. Chem. 2020, 60, 766-767.
49. Chakraborty, A.; Kunnikuruvan, S.; Dixit, M.; Major, D. T. Review of computational studies of NCM cathode materials for Li-ion Batteries. Accepted Isr. J. Chem. 2020, 60, 850-862.
50. Khamaru, N.; De, S.; Das, A.; Singh, V.; Major, D. T.; Dasgupta, P.; Das, D.; Chatterjee, S. Effects of Cu-doping on the structural and magnetic properties of 1-D chain compound MnV₂O₆. J. Magn. Magn. Mater. 2020, 497, 165995.
51. Driller, R.; Garbe, D.; Mehlmer, N.; Fuchs, M.; Raz, K.; Major, D. T.; Brück, T.; Loll, B. CotB2, a versatile terpene synthase: mechanistic and structural insights into an exciting protein. Beilstein J. Org. Chem. 2019, 15, 2355-2368.
52. Shpilman, J. S.; Friedman, A.; Zion, N.; Levy, N.; Major, D. T.; Elbaz, L. Combined Experimental and Theoretical Study of Cobalt Corroles as Catalysts for Oxygen Reduction Reaction. J. Phys. Chem. C 2019, 123, 30129-30136.
53. Pagano, P.; Guo, Q.; Ranhasinghe, C.; Schroeder, E.; Robben, K.; Häse, F.; Ye, H.; Wickersham, K.; Aspuru-Guzik, A.; Major, D. T.; Gakhar, L.; Kohen, A.; Cheatum, C. M. Oscillatory Active-site Motions Correlate with Kinetic Isotope Effects in Enzymes. ACS Catal. 2019, 9, 11199-11206.
54. Das, S.; Shimshi, M.; Raz, K.; Nitoker, N.; Mhashal, A.; Ansbacher, T.; Major, D. T. EnzyDock: Protein-Ligand Docking of Multiple Reactive States Along a Reaction Coordinate in Enzymes. J. Chem. Theory Comput. 2019, 15, 5116-5134.
55. Susai, F.; Kovacheva, D.; Chakraborty, A.; Kravchuk, T.; Ravikumar, R.; Talianker, M.; Grinblat, J.; Burstein, L.; Kauffmann, Y.; Major, D. T.; Markovsky, B.; Aurbach, D. Improving performance of LiNi_0.8Co_0.1Mn_0.1O₂ cathode materials for Lithium-Ion Batteries by doping with Mo ions: theoretical and experimental studies. ACS Appl. Energy Mater. 2019, 2, 4521-4534.
56. Pahima, E.; Zhang, Q.; Tiefenbacher, K.; Major, D. T. Discovering Monoterpene Catalysis Inside Nano-capsules with Multiscale Modeling and Experiments. J. Am. Chem. Soc. 2019, 141, 6234-6246.
57. Chang, Z.; Ansbacher, T.; Zhang, L.; Liu, W.; Ko, T.-P., Huang, J.-W.; Dai, L.; Guo, R.-T.; Major, D. T.; Chen, C.-C. Crystal structure of LepI, a SAM-dependent multi-functional enzyme in leporin biosynthesis. Org. Biomol. Chem. 2019, 17, 2070-2076.
58. 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. 2019, 141, 451-462.
59. Pahima, E.; Hoz, S.; Ben-Tzion, M.; Major, D. T. Computational Design of Biofuels from Terpenes and Terpenoids. Sustain. Energy Fuels 2019, 3, 457-466.
60. 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.
61. Chakraborty, A.; Dixit, M.; Major, D. T. Predicting Accurate Cathode Properties of Layered Oxide Materials Using the SCAN Meta-GGA Density Functional. npj Comput. Mater. 2018, 4, 60.
62. 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.
63. 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 LiNi_0.5Co_0.2Mn_0.3O₂ Electrodes: from Structural and Surface Analyses and Theoretical Modeling to Practical Electrochemical Cells. ACS Appl. Mater. & Interfaces 2018, 10, 29608-29621.
64. Major, D. T. Complex Terpenes in One Pot. Nat. Catal. 2018, 1, 567-568.
65. 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.
66. 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.
67. 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.
68. 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.
69. Jun, D. W.; Kim, U. H.; Park, K. J.; Aurbach, D.; Major, D. T.; Goobes, G.; Dixit, M.; Leifer, N.; Wang, C.; Yan, P.; Ahn, D.; Kim, K. H.; Yoon, C. S.; Sun, Y. Y. Pushing the limit of layered transition metal oxide cathodes for high-energy density rechargeable Li ion batteries. Energy Environ. Sci. 2018, 11, 1271-1279.
70. 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.
71. 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 2018, 7, 388-395.
72. 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.
73. 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. 2017, 53, 12942-12945.
74. 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.
75. Freud, Y.; Ansbacher, T.; Major, D. T. Catalytic control in the facile proton transfer in taxadiene synthase. ACS Catal. 2017, 7, 7653-7657.
76. Rozental, E.; Altus, E.; Major, D. T.; Hoz, S. Shaping Polyyne Rods by an Electric Field. ChemistryOpen 2017, 6, 733-738.
77. 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 ZrO₂ 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.
78. Major, D. T. Electrostatic Control of Chemistry in Terpene Cyclases. ACS Catal. 2017, 7, 5461-5465.
79. 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.
80. 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.
81. Dixit, M.; Markovsky, B.; Aurbach, D.; Major, D. T. Unraveling the Effects of Al Doping on the Electrochemical Properties of LiNi_0.5Co_0.2Mn_0.3O₂ Using First Principles. J. Electrochem. Soc. 2017, 164, A6359-6365.
82. 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 Catalysis 2017, 7, 812-818.
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.
84. 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.
85. 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.
86. 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.
87. 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.
88. 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.
89. 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).
90. 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.
91. 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. Org. Biomol. Chem. 2016, 14, 4640-4653.
92. 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.
93. Singh. V.; Major, D. T. Electronic Structure and Bonding in Co-based Single and Mixed Valence Oxides: A Chemical Perspective from First Principles. Inorg. Chem. 2016, 55, 3307-3315.
94. 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.
95. Kosa, M.; Aurbach, D.; Major, D. T. First-principles evaluation of the inherent stabilities of pure Li_xMPO₄ (M=Mn, Fe, Co,) and Mixed Binary Li_xFe_yM'_1-yPO₄ (M'=Mn, Co) Olivine Phosphates. Mater. Chem. Phys. 2016, 174, 54-58.
96. 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.
97. Dixit, M.; Kosa, M.; Srur Lavi, O.; Markovsky, B.; Aurbach, D.; Major, D. T. Electrochemical and Kinetic Studies of LiNi_0.5Co_0.2Mn_0.3O₂ as a Positive Electrode Material for Li-ion Batteries using First Principles. Phys. Chem. Chem. Phys. 2016, 18, 6799-6812.
98. 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.
99. Singh, V.; Gershinsky, Y.; Kosa, M.; Dixit, M.; Zitoun, D.; Major, D. T. Magnetism in olivine-type LiCo_1-xFe_xPO₄ cathode materials: Bridging theory and experiment. Phys. Chem. Chem. Phys. 2015, 17, 31202 - 31215.
100. 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.
101. 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.
102. 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.
103. 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.
104. 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.
105. Vardi-Kilshtain, A.; Nitoker, N.; Major, D. T. Nuclear Quantum Effects and Kinetic Isotope Effects in Enzyme Reactions. Archives of Biochemistry and Biophysics. Invited Review. 2015, 582, 18-27.
106. 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.
107. 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.
108. 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.
109. 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.
110. 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.
111. 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).
112. 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.
113. 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.
114. 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).
115. 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.
116. Kovaliov, M.; Weitman, M.; Major, D. T.; Fischer, B. Phenyl-Imidazolo-Cytidine Analogues: Structure-Photophysical-Activity Relationship and Potential Use for SNP Typing. J. Org. Chem. 2014, 79, 7051-7062.
117. 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.
118. 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.
119. 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.
120. 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).
121. 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 Accepted (Invited paper).
122. 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.
123. 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 & Environmental Science. 2013, 6, 3046-3053. http://pubs.rsc.org/en/content/articlelanding/2013/ee/c3ee41486h#!divAbstract
124. Osnis, A.; Kosa, M.; Aurbach, D.; Major, D. T. A 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
125. 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
126. Pour, N.; Gofer, Y.; Major, D. T.; Keinan-Adamsky, K.; Gottlieb, H.; Aurbach, D. Multinuclear magnetic resonance spectroscopy and density functional 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://dx.doi.org/10.1021/om300865a
127. Major, D. T.; Weitman, M. Electrostatically Guided Dynamics - the Root of Fidelity in a Promsicuous Terpene Synthase? J. Am. Chem. Soc. 2012,134, 19454-19462. http://dx.doi.org/10.1021/ja308295p
128. 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, accepted. http://dx.doi.org/10.1021/ct300628e
129. 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
130. 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. https://link.springer.com/article/10.1007/s00775-012-0903-2
131. 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
132. 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
133. Vardi-Kilshtain, A.; Azuri, A.; Major, D. T. Path-Integral Calculations of Heavy Atom Kinetic Isotope Effects in Condensed Phase Reactions Using Gradient-Based Forward Corrector Algorithms. J. Comp. Chem. 2012, 33, 435-441. http://onlinelibrary.wiley.com/doi/10.1002/jcc.21986/abstract
134. 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
135. 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
136. Margulis-Goshen, K.; Weitman, M.; Major, D. T.; Magdassi, S. Celecoxib nanoparticles formed from volatile microemulsions: an inhibitory effect of glycyrrhizinate on crystallization in aqueous medium. J. Pharm Sci. 2011, 100, 4390-4400. http://onlinelibrary.wiley.com/doi/10.1002/jps.22623/abstract
137. 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
138. 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
139. 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
140. 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
141. 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
142. 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
143. 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
144. Weitman, M.; Lerman, L.; Nudelman, A.; Major, D. T.; Gottlieb, H. E. Synthesis of imidazoles and oxazoles by the Bredereck reaction. Facile structural elucidation based on 13C-NMR and carbon satellites in the 1H-NMR spectra. Tetrahedron 2010, 66, 1465-1471. http://dx.doi.org/10.1016/j.tet.2009.12.019
145. 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
146. Major, D. T.; Heroux, A.; Orville, A. M.; Valley, M. P.; Fitzpatrick, P. F.; Gao, J. Differential quantum mechanical tunneling in the uncatalyzed and in the Nitroalkane Oxidase proton abstraction of nitroethane. Proc. Nat. Acad. Sci. U.S.A. 2009, 106, 20734-20739. http://www.pnas.org/content/106/49/20734.full
147. 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
148. 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
149. 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
150. 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
151. 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
152. 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
153. 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
154. 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
155. 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
156. 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
157. 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
158. 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
159. 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
160. 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
161. 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
162. 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
163. 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
164. 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
165. 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

Book Chapters

1. 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.
2. 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.
3. 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.
4. 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.