Berta D - Search Results

1

Metal-Free C-H Borylation of N-Heteroarenes by Boron Trifluoride.

Iashin V, Berta D, Chernichenko K, Nieger M, Moslova K, Pápai I, Repo T. Iashin V, et al. Among authors: berta d. Chemistry. 2020 Nov 2;26(61):13873-13879. doi: 10.1002/chem.202001436. Epub 2020 Sep 29. Chemistry. 2020. PMID: 32478432 Free PMC article.

2

A Catalyst Designed for the Enantioselective Construction of Methyl- and Alkyl-Substituted Tertiary Stereocenters.

Claraz A, Sahoo G, Berta D, Madarász Á, Pápai I, Pihko PM. Claraz A, et al. Among authors: berta d. Angew Chem Int Ed Engl. 2016 Jan 11;55(2):669-73. doi: 10.1002/anie.201509302. Epub 2015 Nov 25. Angew Chem Int Ed Engl. 2016. PMID: 26603376

3

Development of a True Transition State Force Field from Quantum Mechanical Calculations.

Madarász Á, Berta D, Paton RS. Madarász Á, et al. Among authors: berta d. J Chem Theory Comput. 2016 Apr 12;12(4):1833-44. doi: 10.1021/acs.jctc.5b01237. Epub 2016 Mar 24. J Chem Theory Comput. 2016. PMID: 26925858

4

Nuclear Quantum Effects from the Analysis of Smoothed Trajectories: Pilot Study for Water.

Berta D, Ferenc D, Bakó I, Madarász Á. Berta D, et al. J Chem Theory Comput. 2020 May 12;16(5):3316-3334. doi: 10.1021/acs.jctc.9b00703. Epub 2020 Apr 29. J Chem Theory Comput. 2020. PMID: 32268067 Free PMC article.

5

Mechanism-Based Redesign of GAP to Activate Oncogenic Ras.

Berta D, Gehrke S, Nyíri K, Vértessy BG, Rosta E. Berta D, et al. J Am Chem Soc. 2023 Sep 20;145(37):20302-20310. doi: 10.1021/jacs.3c04330. Epub 2023 Sep 8. J Am Chem Soc. 2023. PMID: 37682266 Free PMC article.

6

Combined Free-Energy Calculation and Machine Learning Methods for Understanding Ligand Unbinding Kinetics.

Badaoui M, Buigues PJ, Berta D, Mandana GM, Gu H, Földes T, Dickson CJ, Hornak V, Kato M, Molteni C, Parsons S, Rosta E. Badaoui M, et al. Among authors: berta d. J Chem Theory Comput. 2022 Apr 12;18(4):2543-2555. doi: 10.1021/acs.jctc.1c00924. Epub 2022 Feb 23. J Chem Theory Comput. 2022. PMID: 35195418 Free PMC article.

7

Cations in motion: QM/MM studies of the dynamic and electrostatic roles of H⁺ and Mg²⁺ ions in enzyme reactions.

Berta D, Buigues PJ, Badaoui M, Rosta E. Berta D, et al. Curr Opin Struct Biol. 2020 Apr;61:198-206. doi: 10.1016/j.sbi.2020.01.002. Epub 2020 Feb 14. Curr Opin Struct Biol. 2020. PMID: 32065923 Review.

8

Modelling the active SARS-CoV-2 helicase complex as a basis for structure-based inhibitor design.

Berta D, Badaoui M, Martino SA, Buigues PJ, Pisliakov AV, Elghobashi-Meinhardt N, Wells G, Harris SA, Frezza E, Rosta E. Berta D, et al. Chem Sci. 2021 Sep 6;12(40):13492-13505. doi: 10.1039/d1sc02775a. eCollection 2021 Oct 20. Chem Sci. 2021. PMID: 34777769 Free PMC article.

9

Organocatalytic Access to a cis-Cyclopentyl-γ-amino Acid: An Intriguing Model of Selectivity and Formation of a Stable 10/12-Helix from the Corresponding γ/α-Peptide.

Fanelli R, Berta D, Földes T, Rosta E, Atkinson RA, Hofmann HJ, Shankland K, Cobb AJA. Fanelli R, et al. Among authors: berta d. J Am Chem Soc. 2020 Jan 22;142(3):1382-1393. doi: 10.1021/jacs.9b10861. Epub 2019 Dec 23. J Am Chem Soc. 2020. PMID: 31820966 Free article.

10

Optical probes of molecules as nano-mechanical switches.

Kos D, Di Martino G, Boehmke A, de Nijs B, Berta D, Földes T, Sangtarash S, Rosta E, Sadeghi H, Baumberg JJ. Kos D, et al. Among authors: berta d. Nat Commun. 2020 Nov 20;11(1):5905. doi: 10.1038/s41467-020-19703-y. Nat Commun. 2020. PMID: 33219231 Free PMC article.

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