Predicting Binding Free Energies: Frontiers and Benchmarks.

ABSTRACT: Binding free energy calculations based on molecular simulations provide predicted affinities for biomolecular complexes. These calculations begin with a detailed description of a system, including its chemical composition and the interactions among its components. Simulations of the system are then used to compute thermodynamic information, such as binding affinities. Because of their promise for guiding molecular design, these calculations have recently begun to see widespread applications in early-stage drug discovery. However, many hurdles remain in making them a robust and reliable tool. In this review, we highlight key challenges of these calculations, discuss some examples of these challenges, and call for the designation of standard community benchmark test systems that will help th

SUBMITTER: Mobley DL 

PROVIDER: S-EPMC5544526 | biostudies-literature | 2017 May

REPOSITORIES: biostudies-literature