分子动力学
Molecular modelling has become a convenient choice in MIP design and analysis, allowing rapid selection of monomers and optimization of polymer composition, with a range of different techniques being applied. The application of molecular modelling in this capacity is commonly attributed to Sergey A. Piletsky, who developed a method of automated screening of a large database of monomers against a given target or template with a molecular mechanics approach. In recent years technological advances have permitted more efficient analysis of monomer-template interactions by quantum mechanical molecular modelling, providing more precise calculations of binding energies. Molecular dynamics has also been applied for more detailed analysis of systems before polymerisation, and of the resulting polymer, which by including more system components (initiator, cross-linkers, solvents) provides greater accuracy in predicting successful MIP synthesis than monomer-template interactions alone. Molecular modelling, particular molecular dynamics and the less common coarse-grained techniques, can often also be integrated into greater theoretical models permitting thermodynamic analysis and kinetic data for mesoscopic analysis of imprinted polymer bulk monoliths and MIP nanoparticles.