This paper focuses on the computationally assisted design of molecularly imprinted
polymers (MIP), emphasizing the selected strategies and chosen methods of approach. In …

Molecularly imprinted polymer (MIP) computational design is expected to become a routine
technique prior to synthesis to produce polymers with high affinity and selectivity towards …

This review aims to overview applications of computational methods, such as molecular
mechanics, molecular dynamics, Monte Carlo simulations, quantum mechanics, and …

Molecularly imprinted polymer (MIP) computational design is expected to become a routine
technique prior to synthesis to produce polymers with high affinity and selectivity towards …

The rational design of molecularly imprinted polymers has evolved along with state-of-the-
art experimental imprinting strategies taking advantage of sophisticated computational tools …

A series of quantum mechanical (QM) computational optimizations of molecularly imprinted
polymer (MIP) systems were used to determine optimal monomer-to-target ratios. Imidazole …

Molecularly imprinted polymers (MIPs) exhibit high selectivity and affinity to their target
molecules. One of the challenging issues in molecularly imprinted technology is the choice …

A computational approach was proposed to study monomer–template interactions in a
molecularly imprinted polymer (MIP) in order to gain insight at the molecular level into …

Molecularly imprinted polymers (MIPs) represent an advance in sample preparation
techniques due to their inherent functionalized cavities with great rebinding capacity …

Molecularly imprinted polymers (MIPs) are obtained by initiating the polymerization of
functional monomers surrounding a template molecule in the presence of crosslinkers and …