Frontispiece: Structure–Activity Relationships for the Affinity of Chaotropic Polyoxometalate Anions towards Proteins. Issue 26 (7th May 2020)

• Record Type: Journal Article
• Authors: Solé‐Daura, Albert; Poblet, Josep M.; Carbó, Jorge J.
• Is Part Of: Chemistry. Volume 26:Issue 26(2020)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2020-05-07
• Subjects: chaotropic anions -- molecular dynamics -- polyoxometalates -- protein interactions -- structure–activity relationships; Chemistry -- Periodicals; 540
• DOI: 10.1002/chem.202082663
• Languages: English
• ISSNs: 0947-6539

Abstract

Abstract : Atomistic molecular dynamics simulations and QSAR‐like modeling techniques were applied to establish relationships between the structure of chaotropic polyoxometalate (POM) anions and their affinity towards biological systems. The frontispiece artwork for the Full Paper by J. J. Carbó et al. on page 5799 ff., illustrates how the network data underlines complex relationships, which can be unraveled by machine‐learning techniques to develop mathematical models, allowing the identification of the optimal POM composition for the interaction with biomolecules.