Limitations of non-polarizable force fields in describing anion binding poses in non-polar synthetic hosts.

ABSTRACT: Transmembrane anion transport by synthetic ionophores has received increasing interest not only because of its relevance for understanding endogenous anion transport, but also because of potential implications for therapeutic routes in disease states where chloride transport is impaired. Computational studies can shed light on the binding recognition process and can deepen our mechanistic understanding of them. However, the ability of molecular mechanics methods to properly capture solvation and binding properties of anions is known to be challenging. Consequently, polarizable models have been suggested to improve the accuracy of such calculations. In this study, we calculate binding free energies for different anions to the synthetic ionophore, biotin[6]uril hexamethyl ester in acetonitri

SUBMITTER: Seiferth D 

PROVIDER: S-EPMC10321056 | biostudies-literature | 2023 Jul

REPOSITORIES: biostudies-literature