Robust identification of binding hot spots using continuum electrostatics: application to hen egg-white lysozyme.

ABSTRACT: Binding hot spots, protein regions with high binding affinity, can be identified by using X-ray crystallography or NMR spectroscopy to screen libraries of small organic molecules that tend to cluster at such hot spots. FTMap, a direct computational analogue of the experimental screening approaches, uses 16 different probe molecules for global sampling of the surface of a target protein on a dense grid and evaluates the energy of interaction using an empirical energy function that includes a continuum electrostatic term. Energy evaluation is based on the fast Fourier transform correlation approach, which allows for the sampling of billions of probe positions. The grid sampling is followed by off-grid minimization that uses a more detailed energy expression with a continuum electrostatics te

SUBMITTER: Hall DH 

PROVIDER: S-EPMC3244821 | biostudies-literature | 2011 Dec

REPOSITORIES: biostudies-literature