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This paper focuses on the computationally assisted design of molecularly imprinted polymers (MIP), emphasizing the selected strategies and chosen methods of approach. In summary, this paper provides an overview of the MIP fabrication procedure, focusing on key factors and challenges, where the fabrication of MIP includes a step‐by‐step process with extensive experimental procedures. This brings challenges in optimizing experimental conditions, such as the selection of monomer, cross‐linker, and their relevant molar ratios to the template and solvent. Next, the principles of computational methods are elucidated to explore their potential applicability in solving the challenges. The computational approach can tackle the problems and optimize the MIP's design. Finally, the atomistic, quantum mechanical (QM), and combined methods in the recent research studies are overviewed with stress on strategies, analyses, and results. It is demonstrated that optimization of pre‐polymerization mixture by employing simulations significantly reduces the trial‐and‐error experiments. Besides, higher selectivity and sensitivity of MIP are observed. The polymerization and resulting binding sites by computational methods are considered. Several models of binding sites are formed and analyzed to assess the affinities representing the sensitivity and selectivity of modeled cavities. Combined QM/atomistic methods showed more flexibility and versatility for realistic modeling with higher accuracy. This methodological advancement aligns with the principles of green chemistry, offering cost‐effective and time‐efficient solutions in MIP design. This article is categorized under:Structure and Mechanism > Molecular StructuresStructure and Mechanism > Computational Materials ScienceMolecular and Statistical Mechanics > Molecular Interactions [ABSTRACT FROM AUTHOR]

In this study, molecular dynamics (MD) simulations were performed on cellulose and aminated cellulose. Obtained results show the presence of amine moieties and their protonation, positive charges and repulsive forces increase. As a result, the van der Waals and electrostatic interactions and hydrogen bonding number decrease. Then, paclitaxel was loaded through docking into the structures and was studied by MD simulations. The simulations were performed in several protonation states along with 25∘C, 37∘C, 42∘C and 50∘C temperatures. The carrier/ligand system behaviors were analyzed. The results indicate the increase of temperature and protonation decrease hydrogen bonding number between drug and carrier and increase binding free energy. At last, to compare the simulations results, paclitaxel was loaded in cellulose and aminated cellulose and investigated in the in vitro release at two conditions (37∘C, pH 7.4, and 42∘C, pH 5). Experimental results prove computational results as pH/temperature-responsive system. 1. Computational analyses of cellulose and aminated cellulose as drug carriers 2. Analyzing dynamics simulations in different protonation and temperature states 3. Experimental in vitro release of loaded drug in cellulose and aminated cellulose [ABSTRACT FROM AUTHOR]