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MD–Ligand–Receptor: A High-Performance Computing Tool for Characterizing Ligand–Receptor Binding Interactions in Molecular Dynamics Trajectories

Molecular dynamics simulation is a widely employed computational technique for studying the dynamic behavior of molecular systems over time. By simulating macromolecular biological systems consisting of a drug, a receptor and a solvated environment with thousands of water molecules, MD allows for re...

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Detalles Bibliográficos
Autores principales:	Pieroni, Michele, Madeddu, Francesco, Di Martino, Jessica, Arcieri, Manuel, Parisi, Valerio, Bottoni, Paolo, Castrignanò, Tiziana
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2023
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10380688/ https://www.ncbi.nlm.nih.gov/pubmed/37511429 http://dx.doi.org/10.3390/ijms241411671

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