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Medical Subject Headings (MeSH): Computational Chemistry

Computational chemistry is the use of computer simulations and modeling to study the properties and behavior of chemical compounds. In healthcare, it is used to aid in the discovery and development of new drugs. Computational chemistry techniques, such as molecular docking and molecular dynamics simulations, can be used to predict the interactions between a drug candidate and a target protein, and to optimize the drug’s properties such as stability, solubility, and potency. This can save time and resources in the drug development process, as it allows for virtual screening of large numbers of compounds, and can also provide insights into the mechanism of drug action. Additionally, computational chemistry can be used to design and optimize drug delivery systems, such as nanoparticles.

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