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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: kvedaraviciute s. J Chem Phys. 2024 Jul 14;161(2):022501. doi: 10.1063/5.0211053. J Chem Phys. 2024. PMID: 38990116
Polarizable Embedding without Artificial Boundary Polarization.
Kvedaravičiūtė S, Carrasco-Busturia D, Møller KB, Olsen JMH. Kvedaravičiūtė S, et al. J Chem Theory Comput. 2023 Aug 8;19(15):5122-5141. doi: 10.1021/acs.jctc.3c00434. Epub 2023 Jul 17. J Chem Theory Comput. 2023. PMID: 37458793