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Steered Molecular Dynamics Simulations Study on FABP4 Inhibitors

Ordinary small molecule de novo drug design is time-consuming and expensive. Recently, computational tools were employed and proved their efficacy in accelerating the overall drug design process. Molecular dynamics (MD) simulations and a derivative of MD, steered molecular dynamics (SMD), turned out...

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Detalles Bibliográficos
Autores principales:	Tomarchio, Rosario, Patamia, Vincenzo, Zagni, Chiara, Crocetti, Letizia, Cilibrizzi, Agostino, Floresta, Giuseppe, Rescifina, Antonio
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2023
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10058326/ https://www.ncbi.nlm.nih.gov/pubmed/36985701 http://dx.doi.org/10.3390/molecules28062731

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