Implicit and Explicit Solvent Effects on the Global Reactivity and the Density Topological Parameters of the Preferred Conformers of Caespitate

In the search to cover the urgent need to combat infectious diseases, natural products have gained attention in recent years. The caespitate molecule, isolated from the plant <i>Helichrysum caespititium</i> of the <i>Asteraceae</i> family, is used in traditional African medicine. Caespitate is an ac...

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Autori principali:	Andrea Moreno-Ceballos, María Eugenia Castro, Norma A. Caballero, Liliana Mammino, Francisco J. Melendez
Natura:	Artigo
Lingua:	Inglês
Pubblicazione:	MDPI AG 2024-01-01
Serie:	Computation
Soggetti:	caespitate conformational search implicit solvent effect explicit solvent effect ONIOM-DFT conceptual-DFT
Accesso online:	https://www.mdpi.com/2079-3197/12/1/5
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