Experiment-Guided Molecular Modeling of Protein-Protein Complexes Involving GPCRs.

ABSTRACT: Experimental structure determination for G protein-coupled receptors (GPCRs) and especially their complexes with protein and peptide ligands is at its infancy. In the absence of complex structures, molecular modeling and docking play a large role not only by providing a proper 3D context for interpretation of biochemical and biophysical data, but also by prospectively guiding experiments. Experimentally confirmed restraints may help improve the accuracy and information content of the computational models. Here we present a hybrid molecular modeling protocol that integrates heterogeneous experimental data with force field-based calculations in the stochastic global optimization of the conformations and relative orientations of binding partners. Some experimental data, such as pharmacophore-

SUBMITTER: Kufareva I 

PROVIDER: S-EPMC4551442 | biostudies-literature | 2015

REPOSITORIES: biostudies-literature