03923nas a2200397 a 4500 20260818084457.0 221212s2022 th uu m rtt 0| a1eng .b12395559 AIT Thesis no.FI-22-03 Madala, Sanjay Computational analysis of molecularly imprinted polymers for selective detection of pesticides Pathum Thani, Thailand : Asian Institute of Technology, 2022 95 leaves : ill. Thesis ; no.FI-22-03 A thesis submitted in partial fulfillment of the requirements for the degree of Master of Science in Food Innovation Nutrition and Health Thesis (M. Sc.) - Asian Institute of Technology, 2022 Pesticides are the major contaminants in the food samples and detecting them efficiently is the first step that must be done in the process of their elimination. There are many such detection methods currently in use, but almost all of them either produce low accuracy results or would require laborious process and time to give better results. Electrochemical sensors with molecularly imprinted polymers bring out better results in a very short time and do not need any long procedures. This makes them usable on the go. Various polymers are being researched for their sensitive detection of pesticides in the samples. This current study proposed a way to screen two different polymers, polydopamine and polynorepinephrine, for their selectivity and efficiency in detection of pesticides, diuron, chlorpyrifos and paraquat. Molecular dynamic simulations were used to obtain the polymer-pesticide interactions and analyze them. The primary stage of study involves the modeling, optimizing and pre-processing of the 3-dimensional structures that were to be simulated. The initial simulation involved the analysis of the system containing a polymer and a single pesticide in water. This proved that both the polymers were able to form interactions with diuron and chlorpyrifos but not with paraquat. The difference in polarity and water solubility of the molecules were the reasons for the differences in interactions between PDA and PNE. In the succeeding simulations oligomers were simulated along with pesticide mixture (diuron and chlorpyrifos). These simulations gave out new interactions formed between both the pesticides which changed or effected the interactions between each pesticide with the polymer. The final outcome from both the simulations proved that both polymers had different interactions with change in the parameters and the type of molecules present but as an overall conclusion can be effectively used as molecularly imprinted polymers for effective detection of pesticides. The end result from this work has its application for developing electro chemical sensors with MIP for the detection of pesticides in various samples like food and water. Pesticides Analysis Imprinted polymers Molecular imprinting Loc Thai Nguyen, Chairperson Anal, Anil Kumar, Examination Committee Salin, Krishna R., Examination Committee Asian Institute of Technology. Thesis ; no.FI-22-03 Full-Text http://203.159.5.9/ait-thesis/detail.php?q=B17951 .b12395559 mnait m 260318 0 221212 m a m 0 mnarc mnait 67 20 Barcode : - CREATED : 2022-09-12 RECORD # : i13418932 LPATRON : 0 LCHKIN : - # RENEWALS : 0 # OVERDUE : 0 IUSE3 : 0 TOT CHKOUT : 0 TOT RENEW : 0 Barcode : 30050121068646 CREATED : 2023-11-12 RECORD # : i13473657 LPATRON : 1033985 LCHKIN : 2026-03-18 # RENEWALS : 0 # OVERDUE : 0 IUSE3 : 0 TOT CHKOUT : 1 TOT RENEW : 3 20618 20618 0 0 0 0 MAIN MAIN mnarc 2026-08-18 0 AIT Thesis no.FI-22-03 2026-08-18 08:44:57 2026-08-18 67 0 0 0 0 MAIN MAIN mnait 2026-08-18 50.00 0 AIT Thesis no.FI-22-03 30050121068646 2026-08-18 08:44:57 1 2026-08-18 20