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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: olsen jmh. 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.
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: olsen jmh. 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: olsen jmh. 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: olsen jmh. 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
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: olsen jmh. 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: olsen jmh. 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.
59 results