2022
DOI: 10.1016/j.indcrop.2022.115450
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A stepwise docking and molecular dynamics approach for enzymatic biolubricant production using Lipase Eversa® Transform as a biocatalyst

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Cited by 35 publications
(20 citation statements)
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“…rcsb.org/) while being able to handle the complexity and diversity of structured data. 44 When applying AI technology to enzyme engineering, an understanding of additional fields is also needed, e.g., molecular simulation, 56 synthetic biology, 133 residue interaction networks, 134 dynamics, 135,136 and other knowledge that needs to be involved. In molecular simulation, quantum mechanics/molecular mechanics (QM/MM) is considered to be an excellent method for simulating the mechanism of enzyme-catalyzed reactions.…”
Section: Lipase Modification and Predictionmentioning
confidence: 99%
“…rcsb.org/) while being able to handle the complexity and diversity of structured data. 44 When applying AI technology to enzyme engineering, an understanding of additional fields is also needed, e.g., molecular simulation, 56 synthetic biology, 133 residue interaction networks, 134 dynamics, 135,136 and other knowledge that needs to be involved. In molecular simulation, quantum mechanics/molecular mechanics (QM/MM) is considered to be an excellent method for simulating the mechanism of enzyme-catalyzed reactions.…”
Section: Lipase Modification and Predictionmentioning
confidence: 99%
“…This technology has greatly promoted the development of the pharmaceutical industry. Lipases can catalyze a series of reactions, including esterification, transesterification, ester polymerization, and amide synthesis, under mild reaction conditions without the need for harsh reaction conditions. In drug synthesis, lipase catalysis relies on its high selectivity, including chiral, positional, and functional group specificity, which is also superior to that of traditional chemical catalysts. During the catalytic reaction, it can reduce the production of byproducts or even have no byproducts, especially in the process of catalyzing esterification, where the byproduct is only water, which not only avoids waste production but also facilitates the separation of the target product, thereby reducing environmental problems .…”
Section: Introductionmentioning
confidence: 99%
“…Application-driven enzyme engineering has shown great potential for industrial-scale implementation of challenging chemical reactions. Recent examples include applications of engineered lipases toward biofuel production and enantiopure synthesis of important drug precursor molecules . Immobilization has been shown to further enhance the versatility of enzymes in industrial contexts. , Discovery and engineering of plastic degrading enzymes have shown that biodegradation of microplastics in the wastewater treatment system is a strategy with high potential for success .…”
Section: Introductionmentioning
confidence: 99%