Bondanza M - Search Results

1

Structural and quantum chemical basis for OCP-mediated quenching of phycobilisomes.

Sauer PV, Cupellini L, Sutter M, Bondanza M, Domínguez Martin MA, Kirst H, Bína D, Koh AF, Kotecha A, Greber BJ, Nogales E, Polívka T, Mennucci B, Kerfeld CA. Sauer PV, et al. Among authors: bondanza m. Sci Adv. 2024 Apr 5;10(14):eadk7535. doi: 10.1126/sciadv.adk7535. Epub 2024 Apr 5. Sci Adv. 2024. PMID: 38578996 Free PMC article.

2

The OpenMMPol library for polarizable QM/MM calculations of properties and dynamics.

Bondanza M, Nottoli T, Nottoli M, Cupellini L, Lipparini F, Mennucci B. Bondanza M, et al. J Chem Phys. 2024 Apr 7;160(13):134106. doi: 10.1063/5.0198251. J Chem Phys. 2024. PMID: 38557842

3

Breaking the Rules: On the Relative Stability of Some Methylencyclopropane and Methylcyclopropene Derivatives.

Santalucia D, Bondanza M, Lipparini F, Ripszam M, Rossi N, Mandoli A. Santalucia D, et al. Among authors: bondanza m. Chemistry. 2024 Mar 14:e202400431. doi: 10.1002/chem.202400431. Online ahead of print. Chemistry. 2024. PMID: 38483818

4

Unraveling Water Solvation Effects with Quantum Mechanics/Molecular Mechanics Semiclassical Vibrational Spectroscopy: The Case of Thymidine.

Moscato D, Mandelli G, Bondanza M, Lipparini F, Conte R, Mennucci B, Ceotto M. Moscato D, et al. Among authors: bondanza m. J Am Chem Soc. 2024 Mar 27;146(12):8179-8188. doi: 10.1021/jacs.3c12700. Epub 2024 Mar 12. J Am Chem Soc. 2024. PMID: 38470354 Free article.

5

Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles.

Barbatti M, Bondanza M, Crespo-Otero R, Demoulin B, Dral PO, Granucci G, Kossoski F, Lischka H, Mennucci B, Mukherjee S, Pederzoli M, Persico M, Pinheiro M Jr, Pittner J, Plasser F, Sangiogo Gil E, Stojanovic L. Barbatti M, et al. Among authors: bondanza m. J Chem Theory Comput. 2022 Nov 8;18(11):6851-6865. doi: 10.1021/acs.jctc.2c00804. Epub 2022 Oct 4. J Chem Theory Comput. 2022. PMID: 36194696 Free PMC article.

6

Trajectory Surface Hopping for a Polarizable Embedding QM/MM Formulation.

Bondanza M, Demoulin B, Lipparini F, Barbatti M, Mennucci B. Bondanza M, et al. J Phys Chem A. 2022 Sep 29;126(38):6780-6789. doi: 10.1021/acs.jpca.2c04756. Epub 2022 Sep 15. J Phys Chem A. 2022. PMID: 36107729 Free PMC article.

7

Excited States of Xanthophylls Revisited: Toward the Simulation of Biologically Relevant Systems.

Bondanza M, Jacquemin D, Mennucci B. Bondanza M, et al. J Phys Chem Lett. 2021 Jul 22;12(28):6604-6612. doi: 10.1021/acs.jpclett.1c01929. Epub 2021 Jul 12. J Phys Chem Lett. 2021. PMID: 34251826 Free PMC article.

8

An enhanced sampling QM/AMOEBA approach: The case of the excited state intramolecular proton transfer in solvated 3-hydroxyflavone.

Nottoli M, Bondanza M, Lipparini F, Mennucci B. Nottoli M, et al. Among authors: bondanza m. J Chem Phys. 2021 May 14;154(18):184107. doi: 10.1063/5.0046844. J Chem Phys. 2021. PMID: 34241028

9

Molecular Mechanisms of Activation in the Orange Carotenoid Protein Revealed by Molecular Dynamics.

Bondanza M, Cupellini L, Faccioli P, Mennucci B. Bondanza M, et al. J Am Chem Soc. 2020 Dec 30;142(52):21829-21841. doi: 10.1021/jacs.0c10461. Epub 2020 Dec 17. J Am Chem Soc. 2020. PMID: 33332967 Free PMC article.

10

Polarizable embedding QM/MM: the future gold standard for complex (bio)systems?

Bondanza M, Nottoli M, Cupellini L, Lipparini F, Mennucci B. Bondanza M, et al. Phys Chem Chem Phys. 2020 Jul 8;22(26):14433-14448. doi: 10.1039/d0cp02119a. Phys Chem Chem Phys. 2020. PMID: 32588851

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