Major DT - Search Results

1

EnzyDock: Protein-Ligand Docking of Multiple Reactive States along a Reaction Coordinate in Enzymes.

Das S, Shimshi M, Raz K, Nitoker Eliaz N, Mhashal AR, Ansbacher T, Major DT. Das S, et al. Among authors: major dt. J Chem Theory Comput. 2019 Sep 10;15(9):5116-5134. doi: 10.1021/acs.jctc.9b00366. Epub 2019 Aug 27. J Chem Theory Comput. 2019. PMID: 31386808

2

Catalyzing racemizations in the absence of a cofactor: the reaction mechanism in proline racemase.

Rubinstein A, Major DT. Rubinstein A, et al. Among authors: major dt. J Am Chem Soc. 2009 Jun 24;131(24):8513-21. doi: 10.1021/ja900716y. J Am Chem Soc. 2009. PMID: 19492806

3

Challenges posed to bornyl diphosphate synthase: diverging reaction mechanisms in monoterpenes.

Weitman M, Major DT. Weitman M, et al. Among authors: major dt. J Am Chem Soc. 2010 May 12;132(18):6349-60. doi: 10.1021/ja910134x. J Am Chem Soc. 2010. PMID: 20394387

4

How Accurate Are Transition States from Simulations of Enzymatic Reactions?

Doron D, Kohen A, Nam K, Major DT. Doron D, et al. Among authors: major dt. J Chem Theory Comput. 2014 May 13;10(5):1863-1871. doi: 10.1021/ct5000742. Epub 2014 Apr 23. J Chem Theory Comput. 2014. PMID: 24860275 Free PMC article.

5

Understanding the reaction mechanism and intermediate stabilization in mammalian serine racemase using multiscale quantum-classical simulations.

Nitoker N, Major DT. Nitoker N, et al. Among authors: major dt. Biochemistry. 2015 Jan 20;54(2):516-27. doi: 10.1021/bi500984m. Epub 2014 Dec 30. Biochemistry. 2015. PMID: 25493718

6

Nuclear quantum effects and kinetic isotope effects in enzyme reactions.

Vardi-Kilshtain A, Nitoker N, Major DT. Vardi-Kilshtain A, et al. Among authors: major dt. Arch Biochem Biophys. 2015 Sep 15;582:18-27. doi: 10.1016/j.abb.2015.03.001. Epub 2015 Mar 10. Arch Biochem Biophys. 2015. PMID: 25769515 Review.

7

Putting DFT to the test: a first-principles study of electronic, magnetic, and optical properties of Co3O4.

Singh V, Kosa M, Majhi K, Major DT. Singh V, et al. Among authors: major dt. J Chem Theory Comput. 2015 Jan 13;11(1):64-72. doi: 10.1021/ct500770m. J Chem Theory Comput. 2015. PMID: 26574204

8

Collective Reaction Coordinate for Hybrid Quantum and Molecular Mechanics Simulations: A Case Study of the Hydride Transfer in Dihydrofolate Reductase.

Doron D, Kohen A, Major DT. Doron D, et al. Among authors: major dt. J Chem Theory Comput. 2012 Jul 10;8(7):2484-96. doi: 10.1021/ct300235k. Epub 2012 Jun 25. J Chem Theory Comput. 2012. PMID: 26588977

9

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.

Engel H, Doron D, Kohen A, Major DT. Engel H, et al. Among authors: major dt. J Chem Theory Comput. 2012 Apr 10;8(4):1223-34. doi: 10.1021/ct200874q. Epub 2012 Mar 14. J Chem Theory Comput. 2012. PMID: 26596739

10

Hybrid Quantum and Classical Simulations of the Dihydrofolate Reductase Catalyzed Hydride Transfer Reaction on an Accurate Semi-Empirical Potential Energy Surface.

Doron D, Major DT, Kohen A, Thiel W, Wu X. Doron D, et al. Among authors: major dt. J Chem Theory Comput. 2011 Oct 11;7(10):3420-37. doi: 10.1021/ct2004808. Epub 2011 Sep 14. J Chem Theory Comput. 2011. PMID: 26598171

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