Major DT - Search Results

1

Cooperative Intrinsic Basicity and Hydrogen Bonding Render SmI₂ More Azaphilic than Oxophilic.

Kolin G, Schwartz R, Shuster D, Major DT, Hoz S. Kolin G, et al. Among authors: major dt. ACS Omega. 2022 Oct 25;7(44):40021-40024. doi: 10.1021/acsomega.2c04680. eCollection 2022 Nov 8. ACS Omega. 2022. PMID: 36385862 Free PMC article.

2

Shaping Polyyne Rods by Using an Electric Field.

Rozental E, Altus E, Major DT, Hoz S. Rozental E, et al. Among authors: major dt. ChemistryOpen. 2017 Sep 12;6(6):733-738. doi: 10.1002/open.201700132. eCollection 2017 Dec. ChemistryOpen. 2017. PMID: 29226061 Free PMC article.

3

Cu(I) Controls Conformational States in Human Atox1 Metallochaperone: An EPR and Multiscale Simulation Study.

Perkal O, Qasem Z, Turgeman M, Schwartz R, Gevorkyan-Airapetov L, Pavlin M, Magistrato A, Major DT, Ruthstein S. Perkal O, et al. Among authors: major dt. J Phys Chem B. 2020 Jun 4;124(22):4399-4411. doi: 10.1021/acs.jpcb.0c01744. Epub 2020 May 22. J Phys Chem B. 2020. PMID: 32396355 Free PMC article.

4

Benchmarking the Ability of Common Docking Programs to Correctly Reproduce and Score Binding Modes in SARS-CoV-2 Protease Mpro.

Zev S, Raz K, Schwartz R, Tarabeh R, Gupta PK, Major DT. Zev S, et al. Among authors: major dt. J Chem Inf Model. 2021 Jun 28;61(6):2957-2966. doi: 10.1021/acs.jcim.1c00263. Epub 2021 May 28. J Chem Inf Model. 2021. PMID: 34047191

5

Molecular Dynamics Simulations of the Apo and Holo States of the Copper Binding Protein CueR Reveal Principal Bending and Twisting Motions.

Schwartz R, Ruthstein S, Major DT. Schwartz R, et al. Among authors: major dt. J Phys Chem B. 2021 Aug 26;125(33):9417-9425. doi: 10.1021/acs.jpcb.1c02553. Epub 2021 Aug 12. J Phys Chem B. 2021. PMID: 34384216

6

Copper coordination states affect the flexibility of copper Metallochaperone Atox1: Insights from molecular dynamics simulations.

Schwartz R, Ruthstein S, Major DT. Schwartz R, et al. Among authors: major dt. Protein Sci. 2022 Dec;31(12):e4464. doi: 10.1002/pro.4464. Protein Sci. 2022. PMID: 36208051 Free PMC article.

7

Monte Carlo-Simulated Annealing and Machine Learning-Based Funneled Approach for Finding the Global Minimum Structure of Molecular Clusters.

Roth M, Toker Y, Major DT. Roth M, et al. Among authors: major dt. ACS Omega. 2023 Dec 19;9(1):1298-1309. doi: 10.1021/acsomega.3c07600. eCollection 2024 Jan 9. ACS Omega. 2023. PMID: 38222530 Free PMC article.

8

Perspectives on Computational Enzyme Modeling: From Mechanisms to Design and Drug Development.

Nam K, Shao Y, Major DT, Wolf-Watz M. Nam K, et al. Among authors: major dt. ACS Omega. 2024 Feb 8;9(7):7393-7412. doi: 10.1021/acsomega.3c09084. eCollection 2024 Feb 20. ACS Omega. 2024. PMID: 38405524 Free PMC article. Review.

9

Differential Substrate Sensing in Terpene Synthases from Plants and Microorganisms: Insight from Structural, Bioinformatic, and EnzyDock Analyses.

Schwartz R, Zev S, Major DT. Schwartz R, et al. Among authors: major dt. Angew Chem Int Ed Engl. 2024 May 21;63(21):e202400743. doi: 10.1002/anie.202400743. Epub 2024 Apr 18. Angew Chem Int Ed Engl. 2024. PMID: 38556463

10

Enhancement of Structural, Electrochemical, and Thermal Properties of High-Energy Density Ni-Rich LiNi_0.85Co_0.1Mn_0.05O₂ Cathode Materials for Li-Ion Batteries by Niobium Doping.

Levartovsky Y, Chakraborty A, Kunnikuruvan S, Maiti S, Grinblat J, Talianker M, Major DT, Aurbach D. Levartovsky Y, et al. Among authors: major dt. ACS Appl Mater Interfaces. 2021 Jul 28;13(29):34145-34156. doi: 10.1021/acsami.1c06839. Epub 2021 Jul 14. ACS Appl Mater Interfaces. 2021. PMID: 34256562

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