Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations

[Image: see text] The initial phases of drug discovery – in silico drug design – could benefit from first principle Quantum Mechanics/Molecular Mechanics (QM/MM) molecular dynamics (MD) simulations in explicit solvent, yet many applications are currently limited by the short time scales that this ap...

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Autores principales: Raghavan, Bharath, Paulikat, Mirko, Ahmad, Katya, Callea, Lara, Rizzi, Andrea, Ippoliti, Emiliano, Mandelli, Davide, Bonati, Laura, De Vivo, Marco, Carloni, Paolo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10302481/
https://www.ncbi.nlm.nih.gov/pubmed/37319347
http://dx.doi.org/10.1021/acs.jcim.3c00557

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