Major DT - Search Results

1

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

2

Quantum and classical simulations of orotidine monophosphate decarboxylase: support for a direct decarboxylation mechanism.

Vardi-Kilshtain A, Doron D, Major DT. Vardi-Kilshtain A, et al. Among authors: major dt. Biochemistry. 2013 Jun 25;52(25):4382-90. doi: 10.1021/bi400190v. Epub 2013 Jun 11. Biochemistry. 2013. PMID: 23692207

3

Simulations of remote mutants of dihydrofolate reductase reveal the nature of a network of residues coupled to hydride transfer.

Roston D, Kohen A, Doron D, Major DT. Roston D, et al. Among authors: major dt. J Comput Chem. 2014 Jul 15;35(19):1411-7. doi: 10.1002/jcc.23629. Epub 2014 May 2. J Comput Chem. 2014. PMID: 24798860 Free PMC article.

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

Challenges in computational studies of enzyme structure, function and dynamics.

Carvalho AT, Barrozo A, Doron D, Kilshtain AV, Major DT, Kamerlin SC. Carvalho AT, et al. Among authors: major dt. J Mol Graph Model. 2014 Nov;54:62-79. doi: 10.1016/j.jmgm.2014.09.003. Epub 2014 Sep 28. J Mol Graph Model. 2014. PMID: 25306098 Free article.

6

Free energy simulations of active-site mutants of dihydrofolate reductase.

Doron D, Stojković V, Gakhar L, Vardi-Kilshtain A, Kohen A, Major DT. Doron D, et al. Among authors: major dt. J Phys Chem B. 2015 Jan 22;119(3):906-16. doi: 10.1021/jp5059963. Epub 2014 Nov 21. J Phys Chem B. 2015. PMID: 25382260

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

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

9

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

10

Hybrid Quantum and Classical Simulations of the Formate Dehydrogenase Catalyzed Hydride Transfer Reaction on an Accurate Semiempirical Potential Energy Surface.

Vardi-Kilshtain A, Major DT, Kohen A, Engel H, Doron D. Vardi-Kilshtain A, et al. Among authors: major dt. J Chem Theory Comput. 2012 Nov 13;8(11):4786-96. doi: 10.1021/ct300628e. Epub 2012 Oct 1. J Chem Theory Comput. 2012. PMID: 26605631

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