Steered Molecular Dynamics Simulations Study on FABP4 Inhibitors

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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Bibliographic Details
Main Authors: Rosario Tomarchio, Vincenzo Patamia, Chiara Zagni, Letizia Crocetti, Agostino Cilibrizzi, Giuseppe Floresta, Antonio Rescifina
Format: Article
Language:English
Published: MDPI AG 2023-03-01
Series:Molecules
Subjects:
fatty acid binding protein
FABP4
FABP4 inhibitors
computer-aided drug design
molecular modeling
steered molecular dynamics
Online Access:https://www.mdpi.com/1420-3049/28/6/2731

Internet

https://www.mdpi.com/1420-3049/28/6/2731

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