Publications

Click at the image for fulltext

Link

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 2016 Accepted.
Link

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 2016 Accepted.
Link

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 Accepted
Link

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 Accepted
Link

Dixit, M.; Schipper, F.; 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
Link

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 Accepted.
Link

Phetitsky, 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 Accepted.
Link

Das, S.; Dixit, M.; Major, D. T. First Principles Model Calculations of the Biosynthetic Pathway in Selinadiene Synthase. Bioorg. Med. Chem. 2016 Accepted.
Link

Guo, Q.; Gakhar, L.; Wickersham, K.; Francis, K.; Vardi-Kilshtain, A.; Major, D. T.; Cheatum, C.; Kohen, A. A. Structural and Kinetic Studies of Formate Dehydrogenase from Candida boidinii. Biochemistry, 2016, 55 (19), pp 2760-2771
Link

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 (Invited review) Accepted.
Link

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 Accepted.
Link

Dutta, P.; Pramanick, S.; Singh, V.; Major, D. T.; Das, D.; Chatterjee, S. Anomolous magnetotransport behavior in Fe doped MnNiGe alloys. Phys. Rev. B 93, 134408
Link

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 (7), pp 3307-3315
Link

Dixit, M.; Major, D. T.; Pal, S. ZIF-7 as a Promising Hydrogen Storage Material: A DFT and ab-initio molecular dynamics study. Chem. Phys. Lett. 2016, 651, 178-182
Link

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 Accepted.
Link

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 Accepted.
Link

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 Accepted
Link

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 Accepted
Link

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 Accepted
Link

Azran, S.; Danino, O.; Forster, 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 Accepted
Link

Levy, N.; Mahammed, A.; Kosa, M.; Major, D. T.; Gross, Z.; Elbaz, L. Development of metal-corroles as alternative non-precious metal catalysts (NPMCs) for oxygen reduction Angew. Chem. Int. Ed. 2015 Accepted.
Link

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 J. Phys. Chem. A 2015, 119, 9794-9804.
Link

Mudit Dixit, Hamutal Engel#, Reuven Eitan#, Doron Aurbach, Michael D. Levi, Monica Kosa and Dan T Major Classical and Quantum Modeling of Li and Na Diffusion in FePO4. JPCC 2015 Accepted
Link

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 Accepted
Link

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.; Garsuch, A. A. Studies of Aluminum-Doped LiNi0.5Co0.2Mn0.3O2: Electrochemical Behavior, Aging, Structural Transformations, and Thermal Characteristics. J. Electrochem. Soc. 2015 Accepted.
Link

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 Accepted.
Link

Engel, H.; Azuri, A; Eitan, R.; Major, D. T. Nuclear Quantum Effects in Chemical Reactions via Higher-Order Path Integral Calculations. Chemical Physics, 2015 Accepted.
Link

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 Comput., 2015, 11 (1), pp 64–7
Link

Nitoker, N.; Major, D. T. Understanding the Reaction Mechanism and Intermediate Stabilization in Serine Racemase Using Multiscale Quantum-Classical Simulations. Accepted. Biochemistry, 2014 Accepted.
Link

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 (3), pp 906–916 (Invited paper, Jorgensen Festschrift)
Link

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 (Accepted)
Link

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 (Invited paper) Accepted.
Link

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. Commun., 2014,50, 13292-13295 DOI: 10.1039/C4CC06136E
Link

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. 2014, DOI: 10.1039/c4ce01387e
Link

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.
Link

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.
Link

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.
Link

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 (5), pp 1863-1871.
Doron, D; Weitman, M.; Vardi-Kilshtain, A.; Azuri, A.; Engel, H.; Major, D. T. Multiscale Quantum-Classical Simulations of Enzymes. Isr. J. Chem. , 2014, pp 1869-5868.
Link

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 (23), pp 11999-12008.
Link

Buhbut, S.; Clifford, J. N.; Kosa, M.; Anderson,Y. A.; Shalom, M.; Major, D.T.; Palomaresbc, 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.
Link

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, and Co) as Cathode Materials. J. Phys. Chem. C, 2013, 117 (35), pp 17919-17926.
Link

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 (25), pp 4382-4390.

43. 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

42. 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

41. 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://dx.doi.org/10.1021/ct300628e

40. 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.

39. 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.

38. 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.

37. 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.

36. 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.

35. 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.

33. 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.

32. 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.

31. 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.

30. 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.

29. 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. European Journal of Medicinal Chemistry 2011, 46, 447-467.

28. 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. Organic and Biomolecular Chemistry 2010, 8, 4637-3652.

27. 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.

Weitman, M.; Major, D. T.* Challenges posed to bornyl diphosphate synthase: Diverging reaction mechanisms in monoterpenes. J. Am. Chem. Soc. 2010, 132, 6349-6360.

26. 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.

25. 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.

24. 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.

23. 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.

22. 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.

21. 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.

20. 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.

19. Braverman, S.; Pechenick-Azizi, T.; Major, D. T.; Sprecher, M. b-Halo-a,b-Unsaturated g-Sultones. J. Org. Chem. 2007, 72, 6824-6831.

18. 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.

17. 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.

16. 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.

15. 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).

14. 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.

13. 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.

12. 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).

11. 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.

10. 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.

9. 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.

8. 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.

7. 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.

6. 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.

5. 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.

4. 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.

BOOK CHAPTERS

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.

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., RCS Publishing; CITY, 105-131, 2009.

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, The Humana Press Inc.; Totwa, NJ, 2007.