| Year |
Citation |
Score |
| 2022 |
Major DT, Gupta PK, Gao J. Origin of Catalysis by Nitroalkane Oxidase. The Journal of Physical Chemistry. B. 127: 151-162. PMID 36580021 DOI: 10.1021/acs.jpcb.2c07357 |
0.542 |
|
| 2021 |
Mhashal AR, Major DT. Temperature-Dependent Kinetic Isotope Effects in R67 Dihydrofolate Reductase from Path-Integral Simulations. The Journal of Physical Chemistry. B. PMID 33522797 DOI: 10.1021/acs.jpcb.0c10318 |
0.757 |
|
| 2020 |
Raz K, Driller R, Dimos N, Ringel M, Brück T, Loll B, Major DT. The Impression of a Nonexisting Catalytic Effect: The Role of CotB2 in Guiding the Complex Biosynthesis of Cyclooctat-9-en-7-ol. Journal of the American Chemical Society. 142: 21562-21574. PMID 33289561 DOI: 10.1021/jacs.0c11348 |
0.309 |
|
| 2020 |
Raz K, Levi S, Gupta PK, Major DT. Enzymatic control of product distribution in terpene synthases: insights from multiscale simulations. Current Opinion in Biotechnology. 65: 248-258. PMID 32679412 DOI: 10.1016/J.Copbio.2020.06.002 |
0.37 |
|
| 2020 |
Perkal O, Qasem Z, Turgeman M, Schwartz R, Gevorkyan-Airapetov L, Pavlin M, Magistrato A, Major DT, Ruthstein S. Cu(I) Controls Conformational States in Human Atox1 Metallochaperone: An EPR and Multiscale Simulation Study. The Journal of Physical Chemistry. B. PMID 32396355 DOI: 10.1021/Acs.Jpcb.0C01744 |
0.318 |
|
| 2020 |
Raz K, Driller R, Brück T, Loll B, Major DT. Understanding the role of active site residues in CotB2 catalysis using a cluster model. Beilstein Journal of Organic Chemistry. 16: 50-59. PMID 31976016 DOI: 10.3762/Bjoc.16.7 |
0.368 |
|
| 2020 |
Kannath S, Adamczyk P, Ferro-Costas D, Fernández-Ramos A, Major DT, Dybala-Defratyka A. 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. Journal of Chemical Theory and Computation. 16: 847-859. PMID 31904954 DOI: 10.1021/Acs.Jctc.9B00774 |
0.327 |
|
| 2020 |
Chakraborty A, Kunnikuruvan S, Zitoun D, Major DT. First principles study of electrocatalytic behavior of olivine phosphates with mixed alkali and mixed transition metal atoms Rsc Advances. 10: 29175-29180. DOI: 10.1039/D0Ra02577A |
0.307 |
|
| 2020 |
Chakraborty A, Kunnikuruvan S, Kumar S, Markovsky B, Aurbach D, Dixit M, Major DT. Layered Cathode Materials for Lithium-Ion Batteries: Review of Computational Studies on LiNi1–x–yCoxMnyO2 and LiNi1–x–yCoxAlyO2 Chemistry of Materials. 32: 915-952. DOI: 10.1021/Acs.Chemmater.9B04066 |
0.571 |
|
| 2019 |
Driller R, Garbe D, Mehlmer N, Fuchs M, Raz K, Major DT, Brück T, Loll B. Current understanding and biotechnological application of the bacterial diterpene synthase CotB2. Beilstein Journal of Organic Chemistry. 15: 2355-2368. PMID 31666870 DOI: 10.3762/Bjoc.15.228 |
0.362 |
|
| 2019 |
Das S, Shimshi M, Raz K, Nitoker Eliaz N, Mhashal AR, Ansbacher T, Major DT. EnzyDock: Protein-Ligand Docking of Multiple Reactive States Along a Reaction Coordinate in Enzymes. Journal of Chemical Theory and Computation. PMID 31386808 DOI: 10.1021/Acs.Jctc.9B00366 |
0.773 |
|
| 2019 |
Pahima E, Zhang Q, Tiefenbacher K, Major DT. Discovering Monoterpene Catalysis Inside Nano-capsules with Multiscale Modeling and Experiments. Journal of the American Chemical Society. PMID 30907083 DOI: 10.1021/Jacs.8B13411 |
0.352 |
|
| 2019 |
Chang Z, Ansbacher T, Zhang L, Yang Y, Ko TP, Zhang G, Liu W, Huang JW, Dai L, Guo RT, Major DT, Chen CC. Crystal structure of LepI, a multifunctional SAM-dependent enzyme which catalyzes pericyclic reactions in leporin biosynthesis. Organic & Biomolecular Chemistry. PMID 30628619 DOI: 10.1039/C8Ob02758G |
0.379 |
|
| 2019 |
Pagano P, Guo Q, Ranasinghe C, Schroeder E, Robben K, Häse F, Ye H, Wickersham K, Aspuru-Guzik A, Major DT, Gakhar L, Kohen A, Cheatum CM. Oscillatory Active-Site Motions Correlate with Kinetic Isotope Effects in Formate Dehydrogenase Acs Catalysis. 9: 11199-11206. DOI: 10.1021/Acscatal.9B03345 |
0.344 |
|
| 2019 |
Shpilman JS, Friedman A, Zion N, Levy N, Major DT, Elbaz L. Combined Experimental and Theoretical Study of Cobalt Corroles as Catalysts for Oxygen Reduction Reaction The Journal of Physical Chemistry C. 123: 30129-30136. DOI: 10.1021/Acs.Jpcc.9B09203 |
0.352 |
|
| 2018 |
Wolf T, Kumar S, Singh H, Chakrabarty T, Aussenac F, Frenkel AI, Major DT, Leskes M. Endogenous Dynamic Nuclear Polarization for Natural Abundance 17O and Lithium NMR in the Bulk of Inorganic Solids. Journal of the American Chemical Society. PMID 30525555 DOI: 10.1021/Jacs.8B11015 |
0.308 |
|
| 2018 |
Mhashal AR, Pshetitsky Y, Cheatum CM, Kohen A, Major DT. Evolutionary Effects on Bound Substrate pKa in Dihydrofolate Reductase. Journal of the American Chemical Society. PMID 30398861 DOI: 10.1021/Jacs.8B09089 |
0.761 |
|
| 2018 |
Driller R, Janke S, Fuchs M, Warner E, Mhashal AR, Major DT, Christmann M, Brück T, Loll B. Towards a comprehensive understanding of the structural dynamics of a bacterial diterpene synthase during catalysis. Nature Communications. 9: 3971. PMID 30266969 DOI: 10.1038/S41467-018-06325-8 |
0.768 |
|
| 2018 |
Breuer O, Chakraborty A, Liu J, Kravchuk T, Burstein L, Grinblat J, Kauffmann Y, Gladkih A, Nayak PK, Tsubery M, Frenkel A, Talianker M, Major DT, Markovsky B, Aurbach D. Understanding the Role of Minor Molybdenum Doping in LiNiCoMnO Electrodes: from Structural and Surface Analyses and Theoretical Modeling to Practical Electrochemical Cells. Acs Applied Materials & Interfaces. PMID 30095889 DOI: 10.1021/Acsami.8B09795 |
0.318 |
|
| 2018 |
Mhashal AR, Pshetitsky Y, Eitan R, Cheatum CM, Kohen A, Major DT. Effect of Asp122 Mutation on the Hydride Transfer in E. Coli DHFR Demonstrates the Goldilocks of Enzyme Flexibility. The Journal of Physical Chemistry. B. PMID 30040418 DOI: 10.1021/Acs.Jpcb.8B05556 |
0.749 |
|
| 2018 |
Jacob TF, Singh V, Dixit M, Ginsburg-Shmuel T, Fonseca B, Pintor J, Youdim MBH, Major DT, Weinreb O, Fischer B. A promising drug candidate for the treatment of glaucoma based on a P2Y6-receptor agonist. Purinergic Signalling. PMID 30019187 DOI: 10.1007/S11302-018-9614-7 |
0.674 |
|
| 2018 |
Dixit M, Weitman M, Gao J, Major DT. Comment on "Substrate Folding Modes in Trichodiene Synthase: A Determinant of Chemo- and Stereoselectivity". Acs Catalysis. 8: 1371-1375. PMID 29805842 DOI: 10.1021/Acscatal.7B02823 |
0.635 |
|
| 2018 |
Ansbacher T, Freud Y, Major DT. Slow-Starter Enzymes: Role of Active-Site Architecture in the Catalytic Control of the Biosynthesis of Taxadiene by Taxadiene Synthase. Biochemistry. 57: 3773-3779. PMID 29791145 DOI: 10.1021/Acs.Biochem.8B00452 |
0.389 |
|
| 2018 |
Das S, Nam K, Major DT. Rapid Convergence of Energy and Free Energy Profiles with QM Size in QM/MM Simulations of Proton Transfer in DNA. Journal of Chemical Theory and Computation. PMID 29446946 DOI: 10.1021/Acs.Jctc.7B00964 |
0.33 |
|
| 2018 |
Kim U, Jun D, Park K, Zhang Q, Kaghazchi P, Aurbach D, Major DT, Goobes G, Dixit M, Leifer N, Wang CM, Yan P, Ahn D, Kim K, Yoon CS, et al. Pushing the limit of layered transition metal oxide cathodes for high-energy density rechargeable Li ion batteries Energy & Environmental Science. 11: 1271-1279. DOI: 10.1039/C8Ee00227D |
0.572 |
|
| 2018 |
Chakraborty A, Dixit M, Aurbach D, Major DT. Predicting accurate cathode properties of layered oxide materials using the SCAN meta-GGA density functional Npj Computational Materials. 4. DOI: 10.1038/S41524-018-0117-4 |
0.591 |
|
| 2018 |
Kosa M, Levy N, Elbaz L, Major DT. Theoretical Study of the Electrocatalytic Reduction of Oxygen by Metallocorroles The Journal of Physical Chemistry C. 122: 17686-17694. DOI: 10.1021/Acs.Jpcc.8B05831 |
0.333 |
|
| 2017 |
Dixit M, Weitman M, Gao J, Major DT. Chemical Control in the Battle against Fidelity in Promiscuous Natural Product Biosynthesis: The Case of Trichodiene Synthase. Acs Catalysis. 7: 812-818. PMID 29399379 DOI: 10.1021/Acscatal.6B02584 |
0.689 |
|
| 2017 |
Levy N, Shpilman JS, Honig HC, Major DT, Elbaz L. A surprising substituent effect in corroles on the electrochemical activation of oxygen reduction. Chemical Communications (Cambridge, England). PMID 29155903 DOI: 10.1039/C7Cc06920K |
0.31 |
|
| 2017 |
Mhashal AR, Vardi-Kilshtain A, Kohen A, Major DT. The Role of the M20 Loop in the Hydride Transfer in E. Coli Dihydrofolate Reductase. The Journal of Biological Chemistry. PMID 28620051 DOI: 10.1074/Jbc.M117.777136 |
0.749 |
|
| 2017 |
Dixit M, Markovsky B, Aurbach D, Major DT. Unraveling the Effects of Al Doping on the Electrochemical Properties of LiNi0.5Co0.2Mn0.3O2Using First Principles Journal of the Electrochemical Society. 164: A6359-A6365. DOI: 10.1149/2.0561701Jes |
0.548 |
|
| 2017 |
Freud Y, Ansbacher T, Major DT. Catalytic Control in the Facile Proton Transfer in Taxadiene Synthase Acs Catalysis. 7: 7653-7657. DOI: 10.1021/Acscatal.7B02824 |
0.362 |
|
| 2017 |
Major DT. Electrostatic Control of Chemistry in Terpene Cyclases Acs Catalysis. 7: 5461-5465. DOI: 10.1021/Acscatal.7B01328 |
0.392 |
|
| 2017 |
Dixit M, Markovsky B, Schipper F, Aurbach D, Major DT. Origin of Structural Degradation During Cycling and Low Thermal Stability of Ni-Rich Layered Transition Metal-Based Electrode Materials The Journal of Physical Chemistry C. 121: 22628-22636. DOI: 10.1021/Acs.Jpcc.7B06122 |
0.586 |
|
| 2017 |
Schipper F, Bouzaglo H, Dixit M, Erickson EM, Weigel T, Talianker M, Grinblat J, Burstein L, Schmidt M, Lampert J, Erk C, Markovsky B, Major DT, Aurbach D. From Surface ZrO2
Coating to Bulk Zr Doping by High Temperature Annealing of Nickel-Rich Lithiated Oxides and Their Enhanced Electrochemical Performance in Lithium Ion Batteries Advanced Energy Materials. 8: 1701682. DOI: 10.1002/Aenm.201701682 |
0.561 |
|
| 2016 |
Dixit M, Das S, Mhashal AR, Eitan R, Major DT. Practical Aspects of Multiscale Classical and Quantum Simulations of Enzyme Reactions. Methods in Enzymology. 577: 251-86. PMID 27498641 DOI: 10.1016/Bs.Mie.2016.05.046 |
0.781 |
|
| 2016 |
Pshetitsky Y, Eitan R, Verner G, Kohen A, Major DT. Improved Sugar Puckering Profiles for Nicotinamide Ribonucleoside for Hybrid QM/MM Simulations. Journal of Chemical Theory and Computation. PMID 27490188 DOI: 10.1021/Acs.Jctc.6B00401 |
0.37 |
|
| 2016 |
Das S, Dixit M, Major DT. First principles model calculations of the biosynthetic pathway in selinadiene synthase. Bioorganic & Medicinal Chemistry. PMID 27427398 DOI: 10.1016/J.Bmc.2016.07.002 |
0.638 |
|
| 2016 |
Hevroni BL, Major DT, Dixit M, Mhashal AR, Das S, Fischer B. Nucleoside-2',3'/3',5'-bis(thio)phosphate antioxidants are also capable of disassembly of amyloid beta42-Zn(ii)/Cu(ii) aggregates via Zn(ii)/Cu(ii)-chelation. Organic & Biomolecular Chemistry. PMID 27109038 DOI: 10.1039/C6Ob00613B |
0.731 |
|
| 2016 |
Guo Q, Gakhar L, Wickersham K, Francis K, Vardi-Kilshtain A, Major DT, Cheatum CM, Kohen A. Structural and Kinetic Studies of Formate Dehydrogenase from Candida boidinii. Biochemistry. PMID 27100912 DOI: 10.1021/Acs.Biochem.6B00181 |
0.358 |
|
| 2016 |
Singh V, Major DT. Electronic Structure and Bonding in Co-Based Single and Mixed Valence Oxides: A Quantum Chemical Perspective. Inorganic Chemistry. PMID 27010797 DOI: 10.1021/Acs.Inorgchem.5B02426 |
0.311 |
|
| 2016 |
Singh V, Dixit M, Kosa M, Major DT, Levi E, Aurbach D. Is it True That the Normal Valence-Length Correlation Is Irrelevant for Metal-Metal Bonds? Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 26929001 DOI: 10.1002/Chem.201504161 |
0.557 |
|
| 2016 |
Dixit M, Kosa M, Lavi OS, Markovsky B, Aurbach D, Major DT. Thermodynamic and kinetic studies of LiNi0.5Co0.2Mn0.3O2 as a positive electrode material for Li-ion batteries using first principles. Physical Chemistry Chemical Physics : Pccp. PMID 26878345 DOI: 10.1039/C5Cp07128C |
0.593 |
|
| 2016 |
Schipper F, Dixit M, Kovacheva D, Talianker M, Haik O, Grinblat J, Erickson EM, Ghanty C, Major DT, Markovsky B, Aurbach D. Stabilizing nickel-rich layered cathode materials by a high-charge cation doping strategy: zirconium-doped LiNi0.6Co0.2Mn0.2O2 Journal of Materials Chemistry A. 4: 16073-16084. DOI: 10.1039/C6Ta06740A |
0.561 |
|
| 2016 |
de la Llave E, Talaie E, Levi E, Nayak PK, Dixit M, Rao PT, Hartmann P, Chesneau F, Major DT, Greenstein M, Aurbach D, Nazar LF. Improving Energy Density and Structural Stability of Manganese Oxide Cathodes for Na-Ion Batteries by Structural Lithium Substitution Chemistry of Materials. 28: 9064-9076. DOI: 10.1021/Acs.Chemmater.6B04078 |
0.586 |
|
| 2016 |
Dixit M, Major DT, Pal S. Hydrogen adsorption in ZIF-7: A DFT and ab-initio molecular dynamics study Chemical Physics Letters. 651: 178-182. DOI: 10.1016/J.Cplett.2016.03.030 |
0.656 |
|
| 2015 |
Singh V, Gershinsky Y, Kosa M, Dixit M, Zitoun D, Major DT. Magnetism in olivine-type LiCo1-xFexPO4 cathode materials: bridging theory and experiment. Physical Chemistry Chemical Physics : Pccp. PMID 26548581 DOI: 10.1039/C5Cp04871K |
0.572 |
|
| 2015 |
Azran S, Danino O, Förster D, Kenigsberg S, Reiser G, Dixit M, Singh V, Major DT, Fischer B. Identification of Highly Promising Antioxidants/Neuroprotectants Based on Nucleoside 5'-Phosphorothioate Scaffold. Synthesis, Activity, and Mechanisms of Action. Journal of Medicinal Chemistry. PMID 26447940 DOI: 10.1021/Acs.Jmedchem.5B00575 |
0.679 |
|
| 2015 |
Sayer AH, Blum E, Major DT, Vardi-Kilshtain A, Levi Hevroni B, Fischer B. Adenosine/guanosine-3',5'-bis-phosphates as biocompatible and selective Zn2+-ion chelators. Characterization and comparison with adenosine/guanosine-5'-di-phosphate. Dalton Transactions (Cambridge, England : 2003). 44: 7305-17. PMID 25797179 DOI: 10.1039/C5Dt00080G |
0.603 |
|
| 2015 |
Vardi-Kilshtain A, Nitoker N, Major DT. Nuclear quantum effects and kinetic isotope effects in enzyme reactions. Archives of Biochemistry and Biophysics. PMID 25769515 DOI: 10.1016/J.Abb.2015.03.001 |
0.417 |
|
| 2015 |
Nitoker N, Major DT. Understanding the reaction mechanism and intermediate stabilization in mammalian serine racemase using multiscale quantum-classical simulations. Biochemistry. 54: 516-27. PMID 25493718 DOI: 10.1021/Bi500984M |
0.425 |
|
| 2015 |
Doron D, Stojkovi? V, Gakhar L, Vardi-Kilshtain A, Kohen A, Major DT. Free energy simulations of active-site mutants of dihydrofolate reductase. The Journal of Physical Chemistry. B. 119: 906-16. PMID 25382260 DOI: 10.1021/Jp5059963 |
0.39 |
|
| 2015 |
Aurbach D, Srur-Lavi O, Ghanty C, Dixit M, Haik O, Talianker M, Grinblat Y, Leifer N, Lavi R, Major DT, Goobes G, Zinigrad E, Erickson EM, Kosa M, Markovsky B, et al. Studies of aluminum-doped LiNi0.5Co0.2Mn0.3O2: Electrochemical behavior, aging, structural transformations, and thermal characteristics Journal of the Electrochemical Society. 162: A1014-A1027. DOI: 10.1149/2.0681506Jes |
0.545 |
|
| 2015 |
Dixit M, Engel H, Eitan R, Aurbach D, Levi MD, Kosa M, Major DT. Classical and quantum modeling of Li and Na diffusion in FePO4 Journal of Physical Chemistry C. 119: 15801-15809. DOI: 10.1021/Acs.Jpcc.5B00405 |
0.576 |
|
| 2015 |
Engel H, Eitan R, Azuri A, Major DT. Nuclear quantum effects in chemical reactions via higher-order path-integral calculations Chemical Physics. 450: 95-101. DOI: 10.1016/J.Chemphys.2015.01.001 |
0.367 |
|
| 2014 |
Carvalho AT, Barrozo A, Doron D, Kilshtain AV, Major DT, Kamerlin SC. Challenges in computational studies of enzyme structure, function and dynamics. Journal of Molecular Graphics & Modelling. 54: 62-79. PMID 25306098 DOI: 10.1016/J.Jmgm.2014.09.003 |
0.677 |
|
| 2014 |
Kovaliov M, Weitman M, Major DT, Fischer B. Phenyl-imidazolo-cytidine analogues: structure-photophysical activity relationship and ability to detect single DNA mismatch. The Journal of Organic Chemistry. 79: 7051-62. PMID 24992467 DOI: 10.1021/Jo5011944 |
0.563 |
|
| 2014 |
Gat Y, Vardi-Kilshtain A, Grossman I, Major DT, Fass D. Enzyme structure captures four cysteines aligned for disulfide relay. Protein Science : a Publication of the Protein Society. 23: 1102-12. PMID 24888638 DOI: 10.1002/Pro.2496 |
0.373 |
|
| 2014 |
Doron D, Kohen A, Nam K, Major DT. How Accurate Are Transition States from Simulations of Enzymatic Reactions? Journal of Chemical Theory and Computation. 10: 1863-1871. PMID 24860275 DOI: 10.1021/Ct5000742 |
0.393 |
|
| 2014 |
Roston D, Kohen A, Doron D, Major DT. Simulations of remote mutants of dihydrofolate reductase reveal the nature of a network of residues coupled to hydride transfer. Journal of Computational Chemistry. 35: 1411-7. PMID 24798860 DOI: 10.1002/Jcc.23629 |
0.389 |
|
| 2014 |
Major DT, Freud Y, Weitman M. Catalytic control in terpenoid cyclases: multiscale modeling of thermodynamic, kinetic, and dynamic effects. Current Opinion in Chemical Biology. 21: 25-33. PMID 24735749 DOI: 10.1016/J.Cbpa.2014.03.010 |
0.391 |
|
| 2014 |
Doron D, Weitman M, Vardi-Kilshtain A, Azuri A, Engel H, Major DT. Multiscale quantum-classical simulations of enzymes Israel Journal of Chemistry. DOI: 10.1002/Ijch.201400026 |
0.395 |
|
| 2013 |
Zilbershtein-Shklanovsky L, Weitman M, Major DT, Fischer B. Rules for the design of highly fluorescent nucleoside probes: 8-(substituted cinnamyl)-adenosine analogues. The Journal of Organic Chemistry. 78: 11999-2008. PMID 24206423 DOI: 10.1021/Jo402050X |
0.584 |
|
| 2013 |
Vardi-Kilshtain A, Doron D, Major DT. Quantum and classical simulations of orotidine monophosphate decarboxylase: support for a direct decarboxylation mechanism. Biochemistry. 52: 4382-90. PMID 23692207 DOI: 10.1021/Bi400190V |
0.414 |
|
| 2012 |
Vardi-Kilshtain A, Major DT, Kohen A, Engel H, Doron D. Hybrid Quantum and Classical Simulations of the Formate Dehydrogenase Catalyzed Hydride Transfer Reaction on an Accurate Semiempirical Potential Energy Surface. Journal of Chemical Theory and Computation. 8: 4786-4796. PMID 26605631 DOI: 10.1021/Ct300628E |
0.404 |
|
| 2012 |
Engel H, Doron D, Kohen A, Major DT. 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. Journal of Chemical Theory and Computation. 8: 1223-34. PMID 26596739 DOI: 10.1021/Ct200874Q |
0.368 |
|
| 2012 |
Doron D, Kohen A, Major DT. Collective Reaction Coordinate for Hybrid Quantum and Molecular Mechanics Simulations: A Case Study of the Hydride Transfer in Dihydrofolate Reductase. Journal of Chemical Theory and Computation. 8: 2484-96. PMID 26588977 DOI: 10.1021/Ct300235K |
0.382 |
|
| 2012 |
Major DT, Weitman M. Electrostatically guided dynamics--the root of fidelity in a promiscuous terpene synthase? Journal of the American Chemical Society. 134: 19454-62. PMID 23101787 DOI: 10.1021/Ja308295P |
0.37 |
|
| 2012 |
Stern N, Major DT, Gottlieb HE, Weizman D, Sayer AH, Blum E, Fischer B. Studies of Mg2+/Ca2+ complexes of naturally occurring dinucleotides: potentiometric titrations, NMR, and molecular dynamics. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 17: 861-79. PMID 22592972 DOI: 10.1007/S00775-012-0903-2 |
0.584 |
|
| 2012 |
Vardi-Kilshtain A, Azuri A, Major DT. Path-integral calculations of heavy atom kinetic isotope effects in condensed phase reactions using higher-order Trotter factorizations. Journal of Computational Chemistry. 33: 435-41. PMID 22121039 DOI: 10.1002/Jcc.21986 |
0.324 |
|
| 2012 |
Osnis A, Sukenik CN, Major DT. Structure of carboxyl-acid-terminated self-assembled monolayers from molecular dynamics simulations and hybrid quantum mechanics-molecular mechanics vibrational normal-mode analysis Journal of Physical Chemistry C. 116: 770-782. DOI: 10.1021/Jp208443U |
0.314 |
|
| 2011 |
Azuri A, Engel H, Doron D, Major DT. Path-Integral Calculations of Nuclear Quantum Effects in Model Systems, Small Molecules, and Enzymes via Gradient-Based Forward Corrector Algorithms. Journal of Chemical Theory and Computation. 7: 1273-86. PMID 26610122 DOI: 10.1021/Ct100716C |
0.353 |
|
| 2011 |
Doron D, Major DT, 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. Journal of Chemical Theory and Computation. 7: 3420-37. PMID 26598171 DOI: 10.1021/Ct2004808 |
0.419 |
|
| 2011 |
Lin YL, Gao J, Rubinstein A, Major DT. Molecular dynamics simulations of the intramolecular proton transfer and carbanion stabilization in the pyridoxal 5'-phosphate dependent enzymes L-dopa decarboxylase and alanine racemase. Biochimica Et Biophysica Acta. 1814: 1438-46. PMID 21600315 DOI: 10.1016/J.Bbapap.2011.05.002 |
0.586 |
|
| 2011 |
Pour N, Gofer Y, Major DT, Aurbach D. Structural analysis of electrolyte solutions for rechargeable Mg batteries by stereoscopic means and DFT calculations. Journal of the American Chemical Society. 133: 6270-8. PMID 21456525 DOI: 10.1021/Ja1098512 |
0.312 |
|
| 2010 |
Stern N, Major DT, Gottlieb HE, Weizman D, Fischer B. What is the conformation of physiologically-active dinucleoside polyphosphates in solution? Conformational analysis of free dinucleoside polyphosphates by NMR and molecular dynamics simulations. Organic & Biomolecular Chemistry. 8: 4637-52. PMID 20714505 DOI: 10.1039/C005122E |
0.58 |
|
| 2010 |
Weitman M, Major DT. Challenges posed to bornyl diphosphate synthase: diverging reaction mechanisms in monoterpenes. Journal of the American Chemical Society. 132: 6349-60. PMID 20394387 DOI: 10.1021/Ja910134X |
0.393 |
|
| 2010 |
Rubinstein A, Major DT. Understanding catalytic specificity in alanine racemase from quantum mechanical and molecular mechanical simulations of the arginine 219 mutant. Biochemistry. 49: 3957-64. PMID 20394349 DOI: 10.1021/Bi1002629 |
0.399 |
|
| 2010 |
Weitman M, Lerman L, Cohen S, Nudelman A, Major DT, Gottlieb HE. Facile structural elucidation of imidazoles and oxazoles based on NMR spectroscopy and quantum mechanical calculations Tetrahedron. 66: 1465-1471. DOI: 10.1016/J.Tet.2009.12.019 |
0.315 |
|
| 2009 |
Major DT, Heroux A, Orville AM, Valley MP, Fitzpatrick PF, Gao J. Differential quantum tunneling contributions in nitroalkane oxidase catalyzed and the uncatalyzed proton transfer reaction. Proceedings of the National Academy of Sciences of the United States of America. 106: 20734-9. PMID 19926855 DOI: 10.1073/Pnas.0911416106 |
0.587 |
|
| 2009 |
Rubinstein A, Major DT. Catalyzing racemizations in the absence of a cofactor: the reaction mechanism in proline racemase. Journal of the American Chemical Society. 131: 8513-21. PMID 19492806 DOI: 10.1021/Ja900716Y |
0.433 |
|
| 2008 |
Gao J, Major DT, Fan Y, Lin YL, Ma S, Wong KY. Hybrid quantum and classical methods for computing kinetic isotope effects of chemical reactions in solutions and in enzymes. Methods in Molecular Biology (Clifton, N.J.). 443: 37-62. PMID 18446281 DOI: 10.1007/978-1-59745-177-2_3 |
0.729 |
|
| 2008 |
Gao J, Wong KY, Major DT. Combined QM/MM and path integral simulations of kinetic isotope effects in the proton transfer reaction between nitroethane and acetate ion in water. Journal of Computational Chemistry. 29: 514-22. PMID 17722009 DOI: 10.1002/Jcc.20810 |
0.692 |
|
| 2007 |
Major DT, Gao J. An Integrated Path Integral and Free-Energy Perturbation-Umbrella Sampling Method for Computing Kinetic Isotope Effects of Chemical Reactions in Solution and in Enzymes. Journal of Chemical Theory and Computation. 3: 949-60. PMID 26627415 DOI: 10.1021/Ct600371K |
0.579 |
|
| 2006 |
Major DT, Garcia-Viloca M, Gao J. Path Integral Simulations of Proton Transfer Reactions in Aqueous Solution Using Combined QM/MM Potentials. Journal of Chemical Theory and Computation. 2: 236-45. PMID 26626510 DOI: 10.1021/Ct050257T |
0.569 |
|
| 2006 |
Major DT, Gao J. A combined quantum mechanical and molecular mechanical study of the reaction mechanism and alpha-amino acidity in alanine racemase. Journal of the American Chemical Society. 128: 16345-57. PMID 17165790 DOI: 10.1021/Ja066334R |
0.551 |
|
| 2006 |
Gao J, Ma S, Major DT, Nam K, Pu J, Truhlar DG. Mechanisms and free energies of enzymatic reactions. Chemical Reviews. 106: 3188-209. PMID 16895324 DOI: 10.1021/Cr050293K |
0.71 |
|
| 2006 |
Major DT, Nam K, Gao J. Transition state stabilization and alpha-amino carbon acidity in alanine racemase. Journal of the American Chemical Society. 128: 8114-5. PMID 16787057 DOI: 10.1021/Ja062272T |
0.523 |
|
| 2005 |
Major DT, York DM, Gao J. Solvent polarization and kinetic isotope effects in nitroethane deprotonation and implications to the nitroalkane oxidase reaction. Journal of the American Chemical Society. 127: 16374-5. PMID 16305206 DOI: 10.1021/Ja055881U |
0.564 |
|
| 2005 |
Major DT, Gao J. Implementation of the bisection sampling method in path integral simulations. Journal of Molecular Graphics & Modelling. 24: 121-7. PMID 15936231 DOI: 10.1016/J.Jmgm.2005.04.002 |
0.513 |
|
| 2004 |
Major DT, Nahum V, Wang Y, Reiser G, Fischer B. Molecular recognition in purinergic receptors. 2. Diastereoselectivity of the h-P2Y1-receptor. Journal of Medicinal Chemistry. 47: 4405-16. PMID 15317453 DOI: 10.1021/Jm049771U |
0.595 |
|
| 2004 |
Major DT, Fischer B. Molecular recognition in purinergic receptors. 1. A comprehensive computational study of the h-P2Y1-receptor. Journal of Medicinal Chemistry. 47: 4391-404. PMID 15317452 DOI: 10.1021/Jm049772M |
0.602 |
|
| 2003 |
Major DT, Fischer B. Theoretical Study of the pH-Dependent Photophysics Of N1,N6-Ethenoadenine and N3,N4-Ethenocytosine The Journal of Physical Chemistry A. 107: 8923-8931. DOI: 10.1021/Jp0340515 |
0.548 |
|
| 2002 |
Major DT, Laxer A, Fischer B. Protonation studies of modified adenine and adenine nucleotides by theoretical calculations and (15)N NMR. The Journal of Organic Chemistry. 67: 790-802. PMID 11856021 DOI: 10.1021/Jo0107554 |
0.619 |
|
| 2001 |
Laxer A, Major DT, Gottlieb HE, Fischer B. ((15)N(5))-labeled adenine derivatives: synthesis and studies of tautomerism by (15)N NMR spectroscopy and theoretical calculations. The Journal of Organic Chemistry. 66: 5463-81. PMID 11485471 DOI: 10.1021/Jo010344N |
0.581 |
|
| 1999 |
Major DT, Halbfinger E, Fischer B. Molecular recognition of modified adenine nucleotides by the P2Y(1)-receptor. 2. A computational approach. Journal of Medicinal Chemistry. 42: 5338-47. PMID 10639277 DOI: 10.1021/Jm9901576 |
0.598 |
|
| 1999 |
Halbfinger E, Major DT, Ritzmann M, Ubl J, Reiser G, Boyer JL, Harden KT, Fischer B. Molecular recognition of modified adenine nucleotides by the P2Y(1)-receptor. 1. A synthetic, biochemical, and NMR approach. Journal of Medicinal Chemistry. 42: 5325-37. PMID 10639276 DOI: 10.1021/Jm990156D |
0.59 |
|
| 1999 |
Fischer B, Yefidoff R, Major DT, Rutman-Halili I, Shneyvays V, Zinman T, Jacobson KA, Shainberg A. Characterization of "mini-nucleotides" as P2X receptor agonists in rat cardiomyocyte cultures. An integrated synthetic, biochemical, and theoretical study. Journal of Medicinal Chemistry. 42: 2685-96. PMID 10411489 DOI: 10.1021/Jm990085I |
0.636 |
|
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