Crystal enigma: Understanding diverse protein conformational dynamics, ligand selectivity and interaction in multi-space group crystals using computational modelling

Crystal enigma: Understanding diverse protein conformational dynamics, ligand selectivity and interaction in multi-space group crystals using computational modelling

Empirical structural methods have been instrumental in drug design, but they often fall short of capturing protein dynamics. To address this limitation, computer-aided drug design (CADD) is essential. Given that Schistosoma bovis 28 kDa-Glutathione S-Transferase (Sb28GST) is a promising anti-schisto...

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Bibliographic Details
Main Authors: Mbalenhle Mfeka, Olalekan Onisuru, Ramesh Pandian, Yasien Sayed, Thandeka Khoza, Ikechukwu Achilonu
Format: Article
Language:English
Published: Elsevier 2025-07-01
Series:Results in Chemistry
Subjects:
Schistosoma bovis
Polymorphs
High-throughput virtual screening
Molecular dynamics simulations
Empirical, ligand
Binding
Online Access:http://www.sciencedirect.com/science/article/pii/S2211715625002711
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