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.

Ab initio modeling and molecular dynamics simulation of the alpha 1b-adrenergic receptor activation / Fanelli, Francesca; Menziani, Maria Cristina; A., Scheer; S., Cotecchia; DE BENEDETTI, Pier Giuseppe. - In: METHODS. - ISSN 1046-2023. - STAMPA. - 14:(1998), pp. 302-317. [10.1006/meth.1998.0586]

Ab initio modeling and molecular dynamics simulation of the alpha 1b-adrenergic receptor activation

FANELLI, Francesca;MENZIANI, Maria Cristina;DE BENEDETTI, Pier Giuseppe
1998

Abstract

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.
1998
14
302
317
Ab initio modeling and molecular dynamics simulation of the alpha 1b-adrenergic receptor activation / Fanelli, Francesca; Menziani, Maria Cristina; A., Scheer; S., Cotecchia; DE BENEDETTI, Pier Giuseppe. - In: METHODS. - ISSN 1046-2023. - STAMPA. - 14:(1998), pp. 302-317. [10.1006/meth.1998.0586]
Fanelli, Francesca; Menziani, Maria Cristina; A., Scheer; S., Cotecchia; DE BENEDETTI, Pier Giuseppe
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/310690
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