As one of the most popular computational approaches in modern structure-based drug design,molecular docking can be used not only to identify the correct conformation of a ligand within the target bind
Endocrine disrupting(ED)have become a serious public health problem.Endocrine disrupting chemicals(EDCs)mainly work by interacting with distinct hormone receptors.
Efficient and effective prediction of the Néel temperatureTN(K)is of great important to material design of ABO3 type perovskite with the space group pbnm.
Water molecules play a crucial role in biomolecular associations by mediating a hydrogen bond network or filling spaces with van der Waals interactions.