The role of loop dynamics in the prediction of ligand-protein binding enthalpy.

ABSTRACT: The enthalpic and entropic components of ligand-protein binding free energy reflect the interactions and dynamics between ligand and protein. Despite decades of study, our understanding and hence our ability to predict these individual components remains poor. In recent years, there has been substantial effort and success in the prediction of relative and absolute binding free energies, but the prediction of the enthalpic (and entropic) contributions in biomolecular systems remains challenging. Indeed, it is not even clear what kind of performance in terms of accuracy could currently be obtained for such systems. It is, however, relatively straight-forward to compute the enthalpy of binding. We thus evaluated the performance of absolute enthalpy of binding calculations using molecular dyna

SUBMITTER: Cınaroglu SS 

PROVIDER: S-EPMC10284145 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature