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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
MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry.
Olsen JMH, Bolnykh V, Meloni S, Ippoliti E, Bircher MP, Carloni P, Rothlisberger U. Olsen JMH, et al. Among authors: ippoliti e. J Chem Theory Comput. 2019 Jun 11;15(6):3810-3823. doi: 10.1021/acs.jctc.9b00093. Epub 2019 May 6. J Chem Theory Comput. 2019. PMID: 30998344
Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC.
Bolnykh V, Olsen JMH, Meloni S, Bircher MP, Ippoliti E, Carloni P, Rothlisberger U. Bolnykh V, et al. Among authors: ippoliti e. J Chem Theory Comput. 2019 Oct 8;15(10):5601-5613. doi: 10.1021/acs.jctc.9b00424. Epub 2019 Sep 25. J Chem Theory Comput. 2019. PMID: 31498615
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
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.
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.
Multiscale biomolecular simulations in the exascale era.
Carrasco-Busturia D, Ippoliti E, Meloni S, Rothlisberger U, Olsen JMH. Carrasco-Busturia D, et al. Among authors: ippoliti e. Curr Opin Struct Biol. 2024 Jun;86:102821. doi: 10.1016/j.sbi.2024.102821. Epub 2024 Apr 29. Curr Opin Struct Biol. 2024. PMID: 38688076 Free article. Review.
Molecular Recognition of Platinated DNA from Chromosomal HMGB1.
Nguyen TH, Rossetti G, Arnesano F, Ippoliti E, Natile G, Carloni P. Nguyen TH, et al. Among authors: ippoliti e. J Chem Theory Comput. 2014 Aug 12;10(8):3578-84. doi: 10.1021/ct500402e. Epub 2014 Jul 10. J Chem Theory Comput. 2014. PMID: 26588321
44 results