Investigating Cryptic Binding Sites by Molecular Dynamics Simulations.

ABSTRACT: This Account highlights recent advances and discusses major challenges in investigations of cryptic (hidden) binding sites by molecular simulations. Cryptic binding sites are not visible in protein targets crystallized without a ligand and only become visible crystallographically upon binding events. These sites have been shown to be druggable and might provide a rare opportunity to target difficult proteins. However, due to their hidden nature, they are difficult to find through experimental screening. Computational methods based on atomistic molecular simulations remain one of the best approaches to identify and characterize cryptic binding sites. However, not all methods are equally efficient. Some are more apt at quickly probing protein dynamics but do not provide thermodynamic or drug

SUBMITTER: Kuzmanic A 

PROVIDER: S-EPMC7263906 | biostudies-literature | 2020 Mar

REPOSITORIES: biostudies-literature