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MiMiCPy: An Efficient Toolkit for MiMiC-Based QM/MM Simulations.
Raghavan B, Schackert FK, Levy A, Johnson SK, Ippoliti E, Mandelli D, Olsen JMH, Rothlisberger U, Carloni P. Raghavan B, et al. Among authors: ippoliti e. J Chem Inf Model. 2023 Mar 13;63(5):1406-1412. doi: 10.1021/acs.jcim.2c01620. Epub 2023 Feb 22. J Chem Inf Model. 2023. PMID: 36811959 Free PMC article.
Proton Dynamics in Protein Mass Spectrometry.
Li J, Lyu W, Rossetti G, Konijnenberg A, Natalello A, Ippoliti E, Orozco M, Sobott F, Grandori R, Carloni P. Li J, et al. Among authors: ippoliti e. J Phys Chem Lett. 2017 Mar 16;8(6):1105-1112. doi: 10.1021/acs.jpclett.7b00127. Epub 2017 Feb 22. J Phys Chem Lett. 2017. PMID: 28207277 Free article.
Molecular Basis of CLC Antiporter Inhibition by Fluoride.
Chiariello MG, Bolnykh V, Ippoliti E, Meloni S, Olsen JMH, Beck T, Rothlisberger U, Fahlke C, Carloni P. Chiariello MG, et al. Among authors: ippoliti e. J Am Chem Soc. 2020 Apr 22;142(16):7254-7258. doi: 10.1021/jacs.9b13588. Epub 2020 Apr 9. J Am Chem Soc. 2020. PMID: 32233472
Wavefunction-Based Electrostatic-Embedding QM/MM Using CFOUR through MiMiC.
Kirsch T, Olsen JMH, Bolnykh V, Meloni S, Ippoliti E, Rothlisberger U, Cascella M, Gauss J. Kirsch T, et al. Among authors: ippoliti e. J Chem Theory Comput. 2022 Jan 11;18(1):13-24. doi: 10.1021/acs.jctc.1c00878. Epub 2021 Dec 14. J Chem Theory Comput. 2022. PMID: 34905353
Molecular Dynamics and Structural Studies of Zinc Chloroquine Complexes.
Paulikat M, Vitone D, Schackert FK, Schuth N, Barbanente A, Piccini G, Ippoliti E, Rossetti G, Clark AH, Nachtegaal M, Haumann M, Dau H, Carloni P, Geremia S, De Zorzi R, Quintanar L, Arnesano F. Paulikat M, et al. Among authors: ippoliti e. J Chem Inf Model. 2023 Jan 9;63(1):161-172. doi: 10.1021/acs.jcim.2c01164. Epub 2022 Dec 5. J Chem Inf Model. 2023. PMID: 36468829 Free article.
Mechanisms Underlying Proton Release in CLC-type F-/H+ Antiporters.
Chiariello MG, Alfonso-Prieto M, Ippoliti E, Fahlke C, Carloni P. Chiariello MG, et al. Among authors: ippoliti e. J Phys Chem Lett. 2021 May 13;12(18):4415-4420. doi: 10.1021/acs.jpclett.1c00361. Epub 2021 May 5. J Phys Chem Lett. 2021. PMID: 33950673
MiMiC: Multiscale Modeling in Computational Chemistry.
Bolnykh V, Olsen JMH, Meloni S, Bircher MP, Ippoliti E, Carloni P, Rothlisberger U. Bolnykh V, et al. Among authors: ippoliti e. Front Mol Biosci. 2020 Mar 20;7:45. doi: 10.3389/fmolb.2020.00045. eCollection 2020. Front Mol Biosci. 2020. PMID: 32266290 Free PMC article. No abstract available.
33 results