Macromolecule-ligand interactions

Kuntz I D, J M Blaney, S J Oatley, R Langridge and T E Ferrin 1982. A Geometric Approach t Macromolecule-Ligand Interactions. Journal of Molecular Biology 161 269-288. 

Kuntz ID, Blaney JM, Oatley SJ, Langridge R, Ferrin TE. A geometric approach to macromolecule-ligand interactions. J Mol Biol 1982 161 269-288. 

The understanding of three-dimensional molecular structure and the explanation of ligand-site affinity on hand of shape and functional group complementarity ( lock and key hypothesis) naturally lead to the introduction of the pharmacophore concept in medicinal chemistry and implicitly in computational chemistry see [6] and references therein. The specific physicochemical mechanisms controlling the macromolecule-ligand interactions could be, in principle, understood on a purely... 

Characterization of Macromolecule-Ligand Interactions by Difference Spectroscopy... 

Centrifugation can also be used to study macromolecule-ligand interactions, provided that ligand binding alters the sedimentation coefficient of the macromolecule. The analytical ultracentrifuge is well suited for quantitative studies of binding it is a... 

Biotin (Fig. 4.5) is involved in the strongest known non-covalent macromolecule-ligand interaction. In fact, given the small size of biotin, it is surprising to many that this association is so strong (Ka corresponding to... 

Although the structure of the macromolecule alone is of less interest than that of the complex, in many cases a determination of the structure of the complex follows from earlier studies on the unbound macromolecule. It is thus useful to describe the approaches to structure determination of macromolecular targets. This is followed by a discussion of the dynamic aspects of protein structures in Section 3.2, before addressing the main topic of macromolecule-ligand interactions in Section 3.3. 

Macromolecule-ligand interactions are integral to a wide range of biological processes. 

Influence of Kinetics and NMR Time-scales. Macromolecule-ligand interactions are characterized by an equilibrium reaction that potentially has a wide range of affinities and rates ... 

Meng, E.C., Shoichet, B.K., Kuntz, I.D. Automated docking with grid-based energy approach to macromolecule-ligand interactions. J. Comput. Chem. 1992,13, 505-24. 

---