Ligand-receptor combinations

As an example for an efficient yet quite accurate approximation, in the first part of our contribution we describe a combination of a structure adapted multipole method with a multiple time step scheme (FAMUSAMM — fast multistep structure adapted multipole method) and evaluate its performance. In the second part we present, as a recent application of this method, an MD study of a ligand-receptor unbinding process enforced by single molecule atomic force microscopy. Through comparison of computed unbinding forces with experimental data we evaluate the quality of the simulations. The third part sketches, as a perspective, one way to drastically extend accessible time scales if one restricts oneself to the study of conformational transitions, which arc ubiquitous in proteins and are the elementary steps of many functional conformational motions. 

In deriving Eq. (1.2), we have assumed that the concentration of A does not change as ligand receptor complexes are formed. In effect, the ligand is considered to be present in such excess that it is scarcely depleted by the combination of a little of it with the receptors, thus [A] can be regarded as constant. 

Derive Eq. (1.39) in Section 1.4.7, which expresses how the proportion of active receptors varies with the concentration of a ligand that combines with a receptor with constitutive activity. 

Sanz, F. 3D QSAR Methods on the Basis of Ligand-Receptor Complexes. Application of Combine and GRID/GOLPE Methodologies to a Series of CYP1A2 Inhibitors. /. Comput.-Aided Mol. Des. 2000, 13, 341-353. 

In the work described above, chemically distinct bilayer arrays were created with common aqueous solutions above them. Another important goal is to address aqueous solutions above an array of planar supported bilayers. In combination with surface specific detection, this strategy would enable the rapid screening of a library of soluble molecules for their efficacy in inhibiting ligand-receptor interactions in a fluid membrane environment that is similar to in vivo conditions.13... 

B. Roy, R Taneja, and P. Chambon. Synergistic activation of retmoic acid (RA)-responsive genes and induction of embryonal carcinoma cell differentiation by an RA receptor alpha (RAR alpha)-, RAR beta-, or RAR gamma-selective ligand in combination with a retinoid X receptor-specific ligand. Mol Cell Bid, 15 (12), 6481-6487, 1995. 

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