English NJ - Search Results

1

Ternary structure reveals mechanism of a membrane diacylglycerol kinase.

Li D, Stansfeld PJ, Sansom MSP, Keogh A, Vogeley L, Howe N, Lyons JA, Aragao D, Fromme P, Fromme R, Basu S, Grotjohann I, Kupitz C, Rendek K, Weierstall U, Zatsepin NA, Cherezov V, Liu W, Bandaru S, English NJ, Gati C, Barty A, Yefanov O, Chapman HN, Diederichs K, Messerschmidt M, Boutet S, Williams GJ, Marvin Seibert M, Caffrey M. Li D, et al. Among authors: english nj. Nat Commun. 2015 Dec 17;6:10140. doi: 10.1038/ncomms10140. Nat Commun. 2015. PMID: 26673816 Free PMC article.

2

Implicit and explicit solvent models for modeling a bifunctional arene ruthenium hydrogen-storage catalyst: a classical and ab initio molecular simulation study.

Bandaru S, English NJ, MacElroy JM. Bandaru S, et al. Among authors: english nj. J Comput Chem. 2014 Apr 5;35(9):683-91. doi: 10.1002/jcc.23514. Epub 2014 Jan 4. J Comput Chem. 2014. PMID: 24391060

3

Towards the design of novel boron- and nitrogen-substituted ammonia-borane and bifunctional arene ruthenium catalysts for hydrogen storage.

Bandaru S, English NJ, Phillips AD, MacElroy JM. Bandaru S, et al. Among authors: english nj. J Comput Chem. 2014 May 5;35(12):891-903. doi: 10.1002/jcc.23534. Epub 2014 Feb 5. J Comput Chem. 2014. PMID: 24497325

4

Theoretical studies of separation of cis-trans isomers using dinuclear (Cu(2+)- and Zn(2+)-based) cryptates.

Bandaru S, English NJ, MacElroy JM. Bandaru S, et al. Among authors: english nj. J Mol Model. 2014 Jul;20(7):2328. doi: 10.1007/s00894-014-2328-z. Epub 2014 Jun 27. J Mol Model. 2014. PMID: 24969844

5

Tweaking the Electronic and Optical Properties of α-MoO₃ by Sulphur and Selenium Doping - a Density Functional Theory Study.

Bandaru S, Saranya G, English NJ, Yam C, Chen M. Bandaru S, et al. Among authors: english nj. Sci Rep. 2018 Jul 4;8(1):10144. doi: 10.1038/s41598-018-28522-7. Sci Rep. 2018. PMID: 29973657 Free PMC article.

6

Atmospheric oxidation mechanism and kinetics of 2-bromo-4,6-dinitroaniline by OH radicals - a theoretical study.

Gnanaprakasam M, Saranya G, Bandaru S, English NJ, Senthilkumar K. Gnanaprakasam M, et al. Among authors: english nj. Phys Chem Chem Phys. 2019 Oct 7;21(37):21109-21127. doi: 10.1039/c9cp04271g. Epub 2019 Sep 17. Phys Chem Chem Phys. 2019. PMID: 31528950

7

Diffusion and interactions of carbon dioxide and oxygen in the vicinity of the active site of Rubisco: molecular dynamics and quantum chemical studies.

El-Hendawy MM, Garate JA, English NJ, O'Reilly S, Mooney DA. El-Hendawy MM, et al. Among authors: english nj. J Chem Phys. 2012 Oct 14;137(14):145103. doi: 10.1063/1.4757021. J Chem Phys. 2012. PMID: 23061867

8

Comparative studies for evaluation of CO₂ fixation in the cavity of the Rubisco enzyme using QM, QM/MM and linear-scaling DFT methods.

El-Hendawy MM, English NJ, Mooney DA. El-Hendawy MM, et al. Among authors: english nj. J Mol Model. 2013 Jun;19(6):2329-34. doi: 10.1007/s00894-013-1773-4. Epub 2013 Feb 8. J Mol Model. 2013. PMID: 23392763

9

Novel Superstructure-Phase Two-Dimensional Material 1T-VSe₂ at High Pressure.

Sereika R, Park C, Kenney-Benson C, Bandaru S, English NJ, Yin Q, Lei H, Chen N, Sun CJ, Heald SM, Ren J, Chang J, Ding Y, Mao HK. Sereika R, et al. Among authors: english nj. J Phys Chem Lett. 2020 Jan 16;11(2):380-386. doi: 10.1021/acs.jpclett.9b03247. Epub 2019 Dec 27. J Phys Chem Lett. 2020. PMID: 31821003

10

A theoretical thermodynamic investigation of cascade reactions in dinuclear octa-azacryptates involving carbon dioxide.

El-Hendawy MM, English NJ, Mooney DA. El-Hendawy MM, et al. Among authors: english nj. J Mol Model. 2011 Dec;17(12):3151-62. doi: 10.1007/s00894-011-0965-z. Epub 2011 Mar 2. J Mol Model. 2011. PMID: 21360180

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