Article: article from journal or magazin.
Ab initio modeling and molecular dynamics simulation of the alpha 1b-adrenergic receptor activation.
This work describes the ab initio procedure employed to build an activation model for the alpha 1b-adrenergic receptor (alpha 1b-AR). The first version of the model was progressively modified and complicated by means of a many-step iterative procedure characterized by the employment of experimental validations of the model in each upgrading step. A combined simulated (molecular dynamics) and experimental mutagenesis approach was used to determine the structural and dynamic features characterizing the inactive and active states of alpha 1b-AR. The latest version of the model has been successfully challenged with respect to its ability to interpret and predict the functional properties of a large number of mutants. The iterative approach employed to describe alpha 1b-AR activation in terms of molecular structure and dynamics allows further complications of the model to allow prediction and interpretation of an ever-increasing number of experimental data.
Amino Acid Sequence, Bacteriorhodopsins/chemistry, Computer Simulation, GTP-Binding Proteins/metabolism, Models, Molecular, Molecular Sequence Data, Mutagenesis, Receptors, Adrenergic, alpha-1/chemistry, Receptors, Adrenergic, alpha-1/genetics, Rhodopsin/chemistry, Sequence Homology, Amino Acid, Static Electricity
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