In Silico Evaluation of Oligomeric Representations for Molecularly Imprinted Polymer Modeling Using a Biological Template

• Published in: Journal of chemical information and modeling Vol. 63; no. 21; pp. 6740 - 6755
• Main Authors: Oliveira Soté, William, de Araújo Rodrigues, Aurélia Aparecida, Comar Junior, Moacyr
• Format: Journal Article
• Language: English
• Published: Washington American Chemical Society 13.11.2023
• Subjects: Acrylamide; Acrylic acid; Biological activity; Complex formation; Computational Chemistry; Correlation; Hydrogen bonding; Imprinted polymers; Ligands; Molecular dynamics; Monomers; Representations; Software; Trimers

Molecularly imprinted polymers (MIPs) have significant relevance to analytical sensing due to their functionalized and template-specific structurally complementary cavities, providing increased sensibility and specificity for instrumental analyses, thereby enabling a wide variety of applications, es...