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E

Emiliano Ippoliti

helmholtz association

19H-index
74Paper Count
1.2KCitation Count
Published Papers 29
Publication Date
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MiMiCPy-FM: A User-Friendly Force Matching Tool for Extending the Time Scale of QM/MM MD MiMiC Simulations
errJournal of Chemical Information and Modeling
IF5.3
err2026-02-01
err0
errOAAI
errShivakumar, Sachin; Frumenzio, Giorgia; Musiani, Francesco; Affinito, Fabio; Ippoliti, Emiliano; Raghavan, Bharath; Rossetti, Giulia; Mandelli, Davide; Carloni, Paolo
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IR Spectroscopy: From Experimental Spectra to High-Resolution Structural Analysis by Integrating Simulations and Machine Learning
errThe Journal of Physical Chemistry B
IF2.9
err2025-10-29
err0
errOAAI
errMarvin Scherlo; Dominic Phillips; Ricarda Künne; Emiliano Ippoliti; Klaus Gerwert; Carsten Kötting; Paolo Carloni; Antonia S. J. S. Mey; Till Rudack
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Atomistic adsorption of PETase onto large-scale PET 3D-models that mimic reality
errPHYSICAL CHEMISTRY CHEMICAL PHYSICS
IF2.9
err2025-01-01
err0
PREAI
errPaiva, P.; Ippoliti, E.; Carloni, P.; Fernandes, P. A.
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errSave
MiMiC: A high-performance framework for multiscale molecular dynamics simulations
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2024-07-11
err1
errOAAI
errAntalik, Andrej; Levy, Andrea; Kvedaraviciute, Sonata; Johnson, Sophia K.; Carrasco-Busturia, David; Raghavan, Bharath; Mouvet, Francois; Acocella, Angela; Das, Sambit; Gavini, Vikram; Mandelli, Davide; Ippoliti, Emiliano; Meloni, Simone; Carloni, Paolo; Rothlisberger, Ursula; Olsen, Jogvan Magnus Haugaard
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Multiscale biomolecular simulations in the exascale era
errCURRENT OPINION IN STRUCTURAL BIOLOGY
IF7
err2024-06-01
err3
errOAAI
errCarrasco-Busturia, David; Ippoliti, Emiliano; Meloni, Simone; Rothlisberger, Ursula; Olsen, Jogvan Magnus Haugaard
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Physical Chemistry of Chloroquine Permeation through the Cell Membrane with Atomistic Detail
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2023-11-10
err3
errOAAI
errPaulikat, Mirko; Piccini, GiovanniMaria; Ippoliti, Emiliano; Rossetti, Giulia; Arnesano, Fabio; Carloni, Paolo
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Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2023-06-15
err30
errOAAI
errRaghavan, Bharath; Paulikat, Mirko; Ahmad, Katya; Callea, Lara; Rizzi, Andrea; Ippoliti, Emiliano; Mandelli, Davide; Bonati, Laura; De Vivo, Marco; Carloni, Paolo
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MiMiCPy: An Efficient Toolkit for MiMiC-Based QM/MM Simulations
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2023-02-22
err4
errOAAI
errRaghavan, Bharath; Schackert, Florian K.; Levy, Andrea; Johnson, Sophia K.; Ippoliti, Emiliano; Mandelli, Davide; Olsen, Jogvan Magnus Haugaard; Rothlisberger, Ursula; Carloni, Paolo
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Molecular Dynamics and Structural Studies of Zinc Chloroquine Complexes
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2022-12-05
err6
errOAAI
errPaulikat, Mirko; Vitone, Daniele; Schackert, Florian K.; Schuth, Nils; Barbanente, Alessandra; Piccini, GiovanniMaria; Ippoliti, Emiliano; Rossetti, Giulia; Clark, Adam H.; Nachtegaal, Maarten; Haumann, Michael; Dau, Holger; Carloni, Paolo; Geremia, Silvano; De Zorzi, Rita; Quintanar, Liliana; Arnesano, Fabio
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Wavefunction-Based Electrostatic-Embedding QM/MM Using CFOUR through MiMiC
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2021-12-14
err6
errOAAI
errKirsch, Till; Olsen, Jogvan Magnus Haugaard; Bolnykh, Viacheslav; Meloni, Simone; Ippoliti, Emiliano; Rothlisberger, Ursula; Cascella, Michele; Gauss, Juergen
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Molecular Basis of CLC Antiporter Inhibition by Fluoride
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2020-04-01
err23
errOAAI
errChiariello, Maria Gabriella; Bolnykh, Viacheslav; Ippoliti, Emiliano; Meloni, Simone; Olsen, Jogvan Magnus Haugaard; Beck, Thomas; Rothlisberger, Ursula; Fahlke, Christoph; Carloni, Paolo
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MiMiC: Multiscale Modeling in Computational Chemistry
errFRONTIERS IN MOLECULAR BIOSCIENCES
IF4
err2020-03-20
err7
errOAAI
errBolnykh, Viacheslav; Olsen, Jogvan Magnus Haugaard; Meloni, Simone; Bircher, Martin P.; Ippoliti, Emiliano; Carloni, Paolo; Rothlisberger, Ursula
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Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2019-09-09
err40
errOAAI
errBolnykh, Viacheslav; Olsen, Jogvan Magnus Haugaard; Meloni, Simone; Bircher, Martin P.; Ippoliti, Emiliano; Carloni, Paolo; Rothlisberger, Ursula
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errSave
Post-Translational Regulation of CYP450s Metabolism As Revealed by All-Atoms Simulations of the Aromatase Enzyme
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2019-04-29
err21
PREAI
errRitacco, Ida; Spinello, Angelo; Ippoliti, Emiliano; Magistrato, Alessandra
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errSave
MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2019-04-18
err39
errOAAI
errOlsen, Jogvan Magnus Haugaard; Bolnykh, Viacheslav; Meloni, Simone; Ippoliti, Emiliano; Bircher, Martin P.; Carloni, Paolo; Rothlisberger, Ursula
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Designing the Sniper: Improving Targeted Human Cytolytic Fusion Proteins for Anti-Cancer Therapy via Molecular Simulation
errBIOMEDICINES
IF3.9
err2017-02-17
err7
errOAAI
errBochicchio, Anna; Jordaan, Sandra; Losasso, Valeria; Chetty, Shivan; Perera, Rodrigo Casasnovas; Ippoliti, Emiliano; Barth, Stefan; Carloni, Paolo
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A Self-Activated Mechanism for Nucleic Acid Polymerization Catalyzed by DNA/RNA Polymerases
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2016-08-31
err56
errOAAI
errGenna, Vito; Vidossich, Pietro; Ippoliti, Emiliano; Carloni, Paolo; De Vivo, Marco
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Structure and Dynamics of Oligonucleotides in the Gas Phase
errANGEWANDTE CHEMIE-INTERNATIONAL EDITION
IF16.9
err2014-11-21
err30
PREAI
errArcella, Annalisa; Dreyer, Jens; Ippoliti, Emiliano; Ivani, Ivan; Portella, Guillem; Gabelica, Valerie; Carloni, Paolo; Orozco, Modesto
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Hydration of chloride anions in the NanC Porin from Escherichia coli: A comparative study by QM/MM and MD simulations
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2014-11-11
err3
PREAI
errCalandrini, V.; Dreyer, J.; Ippoliti, E.; Carloni, P.
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Structural Biology of Cisplatin Complexes with Cellular Targets: The Adduct with Human Copper Chaperone Atox1 in Aqueous Solution
errCHEMISTRY-A EUROPEAN JOURNAL
IF3.7
err2014-08-08
err18
PREAI
errCalandrini, Vania; Trung Hai Nguyen; Arnesano, Fabio; Galliani, Angela; Ippoliti, Emiliano; Carloni, Paolo; Natile, Giovanni
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Research Directions

No research directions
Co-authors
Cooperation Journals
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Michele Parrinello
H-index: 155 · Papers: 924
M
Modesto Orozco
H-index: 97 · Papers: 640
C
Christian Griesinger
H-index: 90 · Papers: 689
M
Markus Zweckstetter
H-index: 90 · Papers: 429
J
Jürgen Gauß
H-index: 85 · Papers: 450
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