Molecular modeling of the affinity chromatography of monoclonal antibodies.
Molecular modeling is a methodology that offers the possibility of studying complex systems such as protein-ligand complexes from an atomistic point of view, making available information that can be difficultly obtained from experimental studies. Here, a protocol for the construction of molecular models of the interaction between antibodies and ligands that can be used for an affinity chromatography process is presented. The outlined methodology focuses mostly on the description of a procedure that may be adopted to determine the structure and free energy of interaction between the antibody and the affinity ligand. A procedure to extend the proposed methodology to include the effect of the environment (buffer solution, spacer, support matrix) is also briefly outlined.
Department of Chimica Materiali e Ingegneria Chimica, G. Natta, Politecnico di Milano, via Mancinelli 7, Milano, 20131, Italy.
Matteo
M
Paloni
Carlo
C
Cavallotti
D000409:Alanine; D000911:Antibodies, Monoclonal / Q000737:chemistry* / Q000378:metabolism*; D002846:Chromatography, Affinity; D008024:Ligands; D056004:Molecular Dynamics Simulation; D011487:Protein Conformation; D013816:Thermodynamics
D000911:Antibodies, Monoclonal; D008024:Ligands; D000409:Alanine