Bennie SJ - Search Results

1

Multiscale analysis of enantioselectivity in enzyme-catalysed 'lethal synthesis' using projector-based embedding.

Zhang X, Bennie SJ, van der Kamp MW, Glowacki DR, Manby FR, Mulholland AJ. Zhang X, et al. Among authors: bennie sj. R Soc Open Sci. 2018 Feb 14;5(2):171390. doi: 10.1098/rsos.171390. eCollection 2018 Feb. R Soc Open Sci. 2018. PMID: 29515856 Free PMC article.

2

A Projector-Embedding Approach for Multiscale Coupled-Cluster Calculations Applied to Citrate Synthase.

Bennie SJ, van der Kamp MW, Pennifold RC, Stella M, Manby FR, Mulholland AJ. Bennie SJ, et al. J Chem Theory Comput. 2016 Jun 14;12(6):2689-97. doi: 10.1021/acs.jctc.6b00285. Epub 2016 May 19. J Chem Theory Comput. 2016. PMID: 27159381 Free article.

3

Pushing the Limits of EOM-CCSD with Projector-Based Embedding for Excitation Energies.

Bennie SJ, Curchod BFE, Manby FR, Glowacki DR. Bennie SJ, et al. J Phys Chem Lett. 2017 Nov 16;8(22):5559-5565. doi: 10.1021/acs.jpclett.7b02500. Epub 2017 Nov 2. J Phys Chem Lett. 2017. PMID: 29076727

4

Accelerating wavefunction in density-functional-theory embedding by truncating the active basis set.

Bennie SJ, Stella M, Miller TF 3rd, Manby FR. Bennie SJ, et al. J Chem Phys. 2015 Jul 14;143(2):024105. doi: 10.1063/1.4923367. J Chem Phys. 2015. PMID: 26178088 Free article.

5

Correcting density-driven errors in projection-based embedding.

Pennifold RC, Bennie SJ, Miller TF 3rd, Manby FR. Pennifold RC, et al. Among authors: bennie sj. J Chem Phys. 2017 Feb 28;146(8):084113. doi: 10.1063/1.4974929. J Chem Phys. 2017. PMID: 28249446

6

Projector-Based Embedding Eliminates Density Functional Dependence for QM/MM Calculations of Reactions in Enzymes and Solution.

Ranaghan KE, Shchepanovska D, Bennie SJ, Lawan N, Macrae SJ, Zurek J, Manby FR, Mulholland AJ. Ranaghan KE, et al. Among authors: bennie sj. J Chem Inf Model. 2019 May 28;59(5):2063-2078. doi: 10.1021/acs.jcim.8b00940. Epub 2019 Mar 11. J Chem Inf Model. 2019. PMID: 30794388

7

Electronic structure benchmark calculations of CO₂ fixing elementary chemical steps in RuBisCO using the projector-based embedding approach.

Douglas-Gallardo OA, Shepherd I, Bennie SJ, Ranaghan KE, Mulholland AJ, Vöhringer-Martinez E. Douglas-Gallardo OA, et al. Among authors: bennie sj. J Comput Chem. 2020 Sep 15;41(24):2151-2157. doi: 10.1002/jcc.26380. Epub 2020 Jul 8. J Comput Chem. 2020. PMID: 32640497

8

Interactive molecular dynamics in virtual reality from quantum chemistry to drug binding: An open-source multi-person framework.

O'Connor MB, Bennie SJ, Deeks HM, Jamieson-Binnie A, Jones AJ, Shannon RJ, Walters R, Mitchell TJ, Mulholland AJ, Glowacki DR. O'Connor MB, et al. Among authors: bennie sj. J Chem Phys. 2019 Jun 14;150(22):220901. doi: 10.1063/1.5092590. J Chem Phys. 2019. PMID: 31202243

9

Training Neural Nets To Learn Reactive Potential Energy Surfaces Using Interactive Quantum Chemistry in Virtual Reality.

Amabilino S, Bratholm LA, Bennie SJ, Vaucher AC, Reiher M, Glowacki DR. Amabilino S, et al. Among authors: bennie sj. J Phys Chem A. 2019 May 23;123(20):4486-4499. doi: 10.1021/acs.jpca.9b01006. Epub 2019 Apr 18. J Phys Chem A. 2019. PMID: 30892040

10

Training atomic neural networks using fragment-based data generated in virtual reality.

Amabilino S, Bratholm LA, Bennie SJ, O'Connor MB, Glowacki DR. Amabilino S, et al. Among authors: bennie sj. J Chem Phys. 2020 Oct 21;153(15):154105. doi: 10.1063/5.0015950. J Chem Phys. 2020. PMID: 33092381

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