Ligand-receptor interactions molecular modeling

The interaction between ligands and their receptors is clearly a dynamic process. Once the static model of ligand-receptor interaction has been obtained, the stability of ligand-receptor complexes should be evaluated by means of molecular dynamics simulations [18]. 

The histamine H3 receptor has not been cloned yet and hence, virtually nothing is known about the receptor topography. However, ligand based molecular modelling studies have contributed to the understanding of the molecular features involved in ligand-receptor interaction. 

Singer MS,Shepherd GM. Molecular modelling off ligand-receptor interactions in the OR5 olfactory receptor. NeuroReport 1994 5 1297-1300. 

Molecular Modeling of Chirality - Software and Literature Research on Chirality in Modeling, Chirality in Docking, Chiral Ligand-Receptor Interaction and Symmetry... 

Structural Biology of GPCRs and Molecular Modeling of Ligand-Receptor Interactions... 

The current model for muscarinic receptors is much more descriptive than earlier models, and it better describes ligand binding (molecular recognition) and its effect (signal transduction) (Fig. 12.5) (14). In this model, acetylcholine binds to the muscarinic receptor located in the cell membrane, and this ligand-receptor interaction is translated, presumably by a conformational perturbation, through the receptor protein to... 

Karolak-Wojdechowska, J., Mrozek, A., and Kiec-Kononowicz, K. (2000) Structure and activity studies of glycine receptor ligands. Part 6. The structure of ethyl-N-[(p-Cl-ben2ylidene)-4-oxo-2-imidazolidyljglydnate hydrochloride as the basis for a model of the ligand-receptor interaction. Journal of Molecular Structure, 516, 113-121. 

---