Rational design and synthesis of photo-responsive molecularly imprinted polymers for the enantioselective intake and release of l-phenylalanine benzyl ester on multiwalled carbon nanotubes

Excited-state electronic properties, structural studies, noncovalent interactions, and inhibition of the novel severe acute respiratory syndrome coronavirus 2 proteins in Ripretinib by first-principle simulations

“…For the first transition, f was 0.58, which implies that the molecule possessed good light-harvesting efficiency (LHE) that is expressed as a function of f , as follows: LHE = 1–10 −f [ 36 , [45] , [46] , [47] , [48] , [49] , [50] ]. The value was 0.7376 for the first transition, which indicated that the compound could absorb 73.76% of incident-light energy for electronic excitation at that wavelength.…”

Computational design of synthetic receptors for drug detection: interaction between molecularly imprinted polymers and MDMA (3,4-methylenedioxymethamphetamine)

“…After synthesis, template molecules are removed, and the resulting threedimensional structure remains with the specific recognition sites, with chemical and steric hindrance selectivity to the analyte molecule [20,24]. It is indicated that the monomer and template are joined only by non-covalent interactions, in order to facilitate the removal of the template from the cavity at the wash step [25].…”

“…The insightful microscopic rationalization for the design of molecularly imprinted polymers can demonstrate the power of joint experimental-computational strategies applied to technological problems [32][33][34][35][36][37][38][39][40]. By means of theoretical investigations, it is possible to not only obtain all of this information, but also investigate what happens in the system at the molecular level, which can help save time in the process, in addition to making improvements in the materials already synthesized [25]. Thus, the goal of the present study was to perform a rational design for the preparation of an MIP for MDMA detection, gathering a set of alternatives of how the computational resources can be useful in the rational design in diverse stages of the MIP development and use process.…”

Computationally Designed Perrhenate Ion Imprinted Polymers for Selective Trapping of Rhenium Ions

“…Optimizations of molecular imprinting procedures are often complicated by the number of experimental variables affecting the recognition capacity of the final imprinted polymer. − Apart from synthetic factors; the binding capacity of the imprinted polymer can also be influenced by experimental factors such as the textural properties of the polymer particles, the elution flow rate at the rebinding stage, and the efficiency of template removal. , …”

“…An important step in molecular imprinting is the formation of a stable prepolymerization complex between the template and one or more type(s) of functional monomers, as the more stable this complex is the more selective the imprinted polymer will be. , The presence of multiple types of weak intermolecular interactions and solvent properties complicate the detailed understanding of the polymerization mixtures and the interactions occurring therein. , Consequently, understanding the physical and chemical interactions responsible for the formation of monomer–template complex is fundamental to rationally design molecular imprinting systems. , Combinatorial, , spectroscopic, , chemometric, , and computational ,, approaches have been employed to achieve this objective. Computational techniques ranging from quantum mechanical calculations to molecular dynamics (MD) simulations have been recently used to investigate the various aspects of the imprinting process as well as the performance of the imprinted polymer. , The implementation of in silico optimization techniques reduces the time and cost of molecular imprinting optimization process, and it has been complemented by the rise of computing power and development of advanced commercial software …”