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Quantum Chemical Microsolvation by Automated Water Placement

We developed a quantitative approach to quantum chemical microsolvation. Key in our methodology is the automatic placement of individual solvent molecules based on the free energy solvation thermodynamics derived from molecular dynamics (MD) simulations and grid inhomogeneous solvation theory (GIST)...

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Detalles Bibliográficos
Autores principales:	Steiner, Miguel, Holzknecht, Tanja, Schauperl, Michael, Podewitz, Maren
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2021
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8005176/ https://www.ncbi.nlm.nih.gov/pubmed/33806731 http://dx.doi.org/10.3390/molecules26061793

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