Emiliano Ippoliti

Forschungszentrum Jülich — Germany

Biochemistry, Genetics and Molecular Biology · Life Sciences

19h-index1.2kcitations72works3.32yr avg
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Research Topics

Protein Structure and Dynamics(17), Spectroscopy and Quantum Chemical Studies(13), Metal complexes synthesis and properties(9), Mass Spectrometry Techniques and Applications(7), Drug Transport and Resistance Mechanisms(6)

Publications72 total

MiMiCPy-FM: A User-Friendly Force Matching Tool for Extending the Time Scale of QM/MM MD MiMiC Simulations
Journal of Chemical Information and Modeling·2026Open Access
IR Spectroscopy: From Experimental Spectra to High-Resolution Structural Analysis by Integrating Simulations and Machine Learning
The Journal of Physical Chemistry B·2025Open Access
IR spectroscopy: from experimental spectra to high-resolution structural analysis by integrating simulations and machine learning
2025Open Access
Atomistic adsorption of PETase onto large-scale PET 3D-models that mimic reality
Physical Chemistry Chemical Physics·2024· 1 cited
MiMiC: A high-performance framework for multiscale molecular dynamics simulations
The Journal of Chemical Physics·2024· 8 citedOpen Access
Multiscale biomolecular simulations in the exascale era
Current Opinion in Structural Biology·2024· 10 citedOpen Access
Physical Chemistry of Chloroquine Permeation through the Cell Membrane with Atomistic Detail
Journal of Chemical Information and Modeling·2023· 4 citedOpen Access
Physical Chemistry of Drug Permeation through the Cell Membrane with Atomistic Detail
2023Open Access
Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations
Journal of Chemical Information and Modeling·2023· 51 citedOpen Access
CCDC 2171646: Experimental Crystal Structure Determination
The Cambridge Structural Database·2023Open Access
Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations
2023· 1 citedOpen Access
MiMiCPy: An Efficient Toolkit for MiMiC-Based QM/MM Simulations
Journal of Chemical Information and Modeling·2023· 10 citedOpen Access
Proton Transfers to DNA in Native Electrospray Ionization Mass Spectrometry: A Quantum Mechanics/Molecular Mechanics Study
The Journal of Physical Chemistry Letters·2022· 5 citedOpen Access
Molecular Dynamics and Structural Studies of Zinc Chloroquine Complexes
Journal of Chemical Information and Modeling·2022· 10 citedOpen Access
Proton Transfers to DNA in Native Electrospray Ionization Mass Spectrometry: A QM/MM Study
2022Open Access
Molecular Dynamics and Structural Studies of Zinc Chloroquine Complexes
2022· 2 citedOpen Access
Molecular Dynamics and Structural Studies of Zinc Chloroquine Complexes
2022Open Access
BioExcel Whitepaper on Scientific Software Development
Zenodo (CERN European Organization for Nuclear Research)·2022· 1 citedOpen Access
Wavefunction-Based Electrostatic-Embedding QM/MM Using CFOUR through MiMiC
Journal of Chemical Theory and Computation·2021· 11 citedOpen Access
Wavefunction-based electrostatic-embedding QM/MM using CFOUR through MiMiC
Figshare·2021· 1 citedOpen Access
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Frequent Co-authors

Paolo Carloni(39), Ursula Röthlisberger(12), Jógvan Magnus Haugaard Olsen(11), Viacheslav Bolnykh(8), Simone Meloni(8), J. Dreyer(8), Giulia Rossetti(7), Fabio Arnesano(7), Mirko Paulikat(6), Trung Hai Nguyen(5), Martin P. Bircher(5), Angelo Bassi(4), Marco De Vivo(4), Bharath Raghavan(4), Davide Mandelli(4), Modesto Orozco(4), Giovanni Natile(4), Alessandra Magistrato(3), Liliana Quintanar(3), Vania Calandrini(3)