Selected publications:

T. Kirsch, J. M. Olsen, V. Bolnykh, S. Meloni, E. Ippoliti, U. Rothlisberger, M. Cascella, J. Gauss, Wavefunction-Based Electrostatic-Embedding QM/MM Using CFOUR through MiMiC. J. Chem. Theory Comput. 18(1), 13-24 (2022). https://doi.org/10.1021/acs.jctc.1c00878

V. Bolnykh, S. Meloni, J. M. Haugaard Olsen, M. P. Bircher, E. Ippoliti, P. Carloni, U. Rothlisberger, Extreme Scalability of DFT-based QM/MM MD Simulations Using MiMiC. J. Chem. Theory Comput. 15(10), 5601-5613 (2019). https://doi.org/10.1021/acs.jctc.9b00424

J. M. Haugaard Olsen, V. Bolnykh, S. Meloni, E. Ippoliti, M. P. Bircher, P. Carloni, U. Rothlisberger, MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry. J. Chem. Theory Comput. 15(6), 3810-3823 (2019). https://doi.org/10.1021/acs.jctc.9b00093

V. Genna, P. Vidossich, E. Ippoliti, P. Carloni, M. De Vivo, A self-activated mechanism for nucleic acid polymerization catalyzed by DNA/RNA polymerases, J. Am. Chem. Soc. 138(44), 14507-14508 (2016). https://doi.org/10.1021/jacs.6b05475

A. Arcella, J. Dreyer, E. Ippoliti, G. Portella, V. Gabelica, P. Carloni, M. Orozco, Structure and dynamics of oligonucleotides in the gas phase, Angew. Chem. Int. Edit. 127(2), 477-481 (2015). https://doi.org/10.1002/anie.201406910

V. Calandrini, T.H. Nguyen, F. Arnesano, A. Galliani, E. Ippoliti, P. Carloni, G. Natile, Structural biology of cisplatin complexes with cellular targets: the adduct with human copper chaperone Atox1 in aqueous solution, Chem. A Eur. J. 20(37), 11719-25 (2014). https://doi.org/10.1002/chem.201402834

J. Dreyer, C. Zhang, E. Ippoliti, P. Carloni, Role of the membrane dipole potential for proton transport in gramicidin A embedded in a DMPC bilayer, J. Chem. Theory Comput. 9(8), 3826-3831 (2013). https://doi.org/10.1021/ct400374n

C. Zhang, D. G. Knyazev, Y. A. Vereshaga, E. Ippoliti, T. H. Nguyen, P. Carloni, P. Pohl, Water at hydrophobic interfaces delays proton surface-to-bulk transfer and provides a pathway for lateral proton diusion, P. Natl. Acad. Sci. USA 109(25), 9744-9749 (2012). https://doi.org/10.1073/pnas.1121227109

E. Ippoliti, J. Dreyer, P. Carloni, U. Rothlisberger, Hybrid Car-Parrinello Molecular Dynamics / Molecular Mechanics Simulations: A Powerful Tool for the Investigation of Biological Systems, in "Hierarchical Methods for Dynamics in Complex Molecular Systems" eds. J. Grotendorst, G. Sutmann, G. Gompper, D. Marx, IAS Series Vol. 10, 163-181 (2012). https://www.fz-juelich.de/SharedDocs/Downloads/IAS/JSC/EN/IAS-Series/ias-series-10-ws-hierarchical-methods-pdf.html

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