Computational chemistry as a tool to understand chemical and biochemical processes at a molecular level
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As technology advances, computational chemistry has become a key part of scientific research. Nowadays, computational chemistry has been able to obtain methods and algorithms capable of reducing errors in the prediction of properties and simulation of chemical events being comparable with results obtained experimentally. Being able to understand different chemical processes from a molecular point of view, which sometimes is impossible to achieve through experimentation, makes computational chemistry a powerful tool. In this sense, processes such as drug discovery have ceased to depend on serendipity to become a more efficient and rational process; therefore, reducing the time to put a drug in clinical trials by half. In this review, some examples of how computational chemistry has helped to get a better understanding of chemical processes are examined. Studies getting new insights into the Vicarious nucleophilic substitution, interaction of silver nanoparticles with organic molecules, and the reaction mechanism of lignin biodegradation in the presence of lignin peroxidase are reviewed. Also, investigations on the possible mechanism of action of drugs such as acetaminophen or antimicrobial peptides extracted from frog exudate are presented.
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