Dr. Emiliano Ippoliti

Staff member and IT coordinator

Areas of expertise

Molecular Dynamics, Enhanced sampling techniques, QM/MM, High Performance Computing, Benchmarking

Contact

+49 2461/61-8920

+49 2461/61-4823

E-Mail

ORCID: 0000-0001-5513-8056

Web of Science ResearcherID: F-1742-2019

Address

Forschungszentrum Jülich GmbH
Wilhelm-Johnen-Straße
52428 Jülich

Institute of Neurosciences and Medicine (INM)

Computational Biomedicine (INM-9)

Building 16.15 / Room 2005

You can find us here

Short Bio

Emiliano Ippoliti took his master degree in Physics at the University of Pisa in 2001 and his PhD in Theoretical Physics at University of Trieste in 2005. From 2006 to 2009 he was a postdoc at the International School for Advanced Studied (SISSA/ISAS) in Trieste and then he moved to Germany at the German Research School for Simulation Sciences as a research associate in Jülich. Since 2014 he has been a senior scientist at Forschungszentrum Jülich. His current main interest concerns the study of high performance computing approaches and methodologies for systems of biological relevance, in particular classical and ab initio molecular dynamics. He has written more than 40 scientific articles and he is a scientific referee for PRACE and several journals, including for Journal of Chemical Theory and Computation, Journal of Chemical Information and Modeling, Frontiers in Molecular Biosciences, Journal of Physics A and Foundations of Physics.

Publications

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

M. G. Chiariello, M. Alfonso-Prieto, E. Ippoliti, C. Fahlke, P. Carloni, Mechanisms Underlying Proton Release in CLC-type F^-/H⁺ Antiporters. J. Phys. Chem. Lett. 12(18), 4415-4420 (2021). https://doi.org/10.1021/acs.jpclett.1c00361

M. G. Chiariello, V. Bolnykh, E. Ippoliti, S. Meloni, J. M. Olsen, T. Beck, U. Rothlisberger, C. Fahlke, P. Carloni, Molecular basis of CLC antiporter inhibition by fluoride. J. Am. Chem. Soc. 142(16), 7254-7258 (2020). https://doi.org/10.1021/jacs.9b13588

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

J. Li, W. Lyu, G. Rossetti, A. Konijnenberg, A. Natalello, E. Ippoliti, M. Orozco, F. Sobott, R. Grandori, P. Carloni, Proton Dynamics in Protein Mass Spectrometry, J. Phys. Chem. Lett. 8(6), 1105-1112 (2017). https://doi.org/10.1021/acs.jpclett.7b00127

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

Last Modified: 13.06.2024