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Page 1
Metadynamics of Paths.
Mandelli D, Hirshberg B, Parrinello M. Mandelli D, et al. Phys Rev Lett. 2020 Jul 10;125(2):026001. doi: 10.1103/PhysRevLett.125.026001. Phys Rev Lett. 2020. PMID: 32701329
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: mandelli d. 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.
MiMiC: A high-performance framework for multiscale molecular dynamics simulations.
Antalík A, Levy A, Kvedaravičiūtė S, Johnson SK, Carrasco-Busturia D, Raghavan B, Mouvet F, Acocella A, Das S, Gavini V, Mandelli D, Ippoliti E, Meloni S, Carloni P, Rothlisberger U, Olsen JMH. Antalík A, et al. Among authors: mandelli d. J Chem Phys. 2024 Jul 14;161(2):022501. doi: 10.1063/5.0211053. J Chem Phys. 2024. PMID: 38990116
40 results