Computational study on acetamiprid-molecular imprinted polymer

A Review on Molecularly Imprinted Polymers Preparation by Computational Simulation-Aided Methods

“…Curcumin [34], fenthion [35], N-3-oxo-dodecanoyl-L-homoserine lactone [36], methidathion [37], endotoxins [38], phosmet insecticide [39], cocaine [40], methyl parathion [41], aflatoxin B1 [42] Tripos SYBYL Screening functional monomers/template-monomer ratio Bisphenol A [43], carbamazepine [44], phthalates [45], norfloxacin [46], sulfamethoxazole [ Vancomycin [50], primaquine [51], tramadol [52], thiamethoxam [48], clenbuterol [53], sulfadimidine [54], bilobalide [55], chloramphenicol [56], paclitaxel [57], acetamiprid [58], acetazolamide [59], lamotrigine [60], cyanazine [61], 3-methylindole [62], polybrominated diphenyl ethers [63], pirimicarb [64], metoprolol [65], ciprofloxacin or norfloxacin [66] DFT Gaussian…”

Theoretical design of molecularly imprinted polypyrrole biosensor for the detection of renal failure biomarkers

“…17 In this context, computational methods have been largely used and have enabled a faster and better rational design protocol for the preparation of high-affinity MIPs. [23][24][25][26][27] By using theoretical investigations, it is possible to not only obtain all of this information but also investigate what occurs in the system at the molecular level, which can help save time within the process, further making enhancements in the materials already synthesized. 20 As a result, in the present work, a density functional theory (DFT) study has been reported aiming to achieve the most appropriate synthesis protocol of the MIPs for renal failure biomarkers, for the first time, by collecting a set of options from the computational resources, which could be useful in the rational design in various levels of the MIP development.…”

“…17 In this context, computational methods have been largely used and have enabled a faster and better rational design protocol for the preparation of high-affinity MIPs. 23–27 By using theoretical investigations, it is possible to not only obtain all of this information but also investigate what occurs in the system at the molecular level, which can help save time within the process, further making enhancements in the materials already synthesized. 20…”

Dual-template imprinted polymer electrochemical sensor for simultaneous determination of malathion and carbendazim using graphene quantum dots

“…In analytical chemistry, DFT can be used to investigate and discussed the effect of some important parameters on analytes during optimization process. 27 This can be helpful in improving the selectivity of a new developed analytical approach, which is crucial for its success. As a new polymerization strategy, molecularly imprinted technology (MIT) is used to prepare polymer materials that have template molecule recognition sites.…”