Anin silicopredictive method to select multi-monomer combinations for peptide imprinting

Abstract

In silico methods enable optimizing artificial receptors such that effective replacement of natural antibodies may be envisaged. The introduction of combinatorial synthesis strategies via multi-monomer combinations has improved the performance...

Rationally designed protein A surface molecularly imprinted magnetic nanoparticles for the capture and detection of Staphylococcus aureus

“…62 Similar to antigen-antibody interactions, this study clearly demonstrates the importance of multipoint interactions of monomers in the rational design of MIPs. 63,64 Intervention with predictive computational modelling results in highperforming MIPs, thus reducing the need for extensive experimental design. This can accelerate the process of point-of-care device development and application, especially in resourceconstrained developing nations.…”

Rational In Silico Design of Molecularly Imprinted Polymers: Current Challenges and Future Potential

“…For protein imprint optimization, the employment of MM-based force fields has been varied by different research groups [ 26 , 86 , 87 , 88 , 89 ]. It was noted in a comparative study that one force field might be more reliable than the other for a template to assess monomer–template interactions [ 90 ]. A lack of a universal protocol leads to an arbitrary selection of computational methods, and so the predictions need to be continuously validated with some degree of experimental optimization.…”

“…Experimentally, the combinatorial use of multiple monomers inculcating diverse functionalities has been shown to improve specificity in polymer cavities [ 101 , 102 ]. To mimic this, multi-monomer simultaneous screening strategies can be employed to select from a possible combination of monomers and can also parallelly account for monomer–monomer interactions [ 90 ]. Thirdly, proteins are predisposed to conformational change due to monomer-induced protein instability, and so molecular dynamics studies are required to predict the conditions including (multiple) monomers, solvent, time, and temperature that can maximally preserve the protein structure during imprinting.…”

Recent molecularly imprinted polymers applications in bioanalysis

“…These issues have recently led to using computational modeling to achieve higher performance by optimization of MIP’s structures with different computational methods such as molecular dynamics calculations, density functional theory, etc. which provide an opportunity to screen thousands of combinations (Gollowitzer and Ljubić 2011 ; Mazouz et al 2020 ; Silva et al 2021a ; Rajpal and Mizaikoff 2022 ).…”