Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations.
Raghavan B, Paulikat M, Ahmad K, Callea L, Rizzi A, Ippoliti E, Mandelli D, Bonati L, De Vivo M, Carloni P.
Raghavan B, et al. Among authors: carloni p.
J Chem Inf Model. 2023 Jun 26;63(12):3647-3658. doi: 10.1021/acs.jcim.3c00557. Epub 2023 Jun 15.
J Chem Inf Model. 2023.
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Free PMC article.
Review.