Exploring Routes to Enhance the Calculation of Free Energy Differences via Non-Equilibrium Work SQM/MM Switching Simulations Using Hybrid Charge Intermediates between MM and SQM Levels of Theory or Non-Linear Switching Schemes

Non-equilibrium work switching simulations and Jarzynski’s equation are a reliable method for computing free energy differences, [Formula: see text] , between two levels of theory, such as a pure molecular mechanical (MM) and a quantum mechanical/molecular mechanical (QM/MM) description of a system...

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Detalles Bibliográficos
Autores principales: Schöller, Andreas, Woodcock, H. Lee, Boresch, Stefan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10222338/
https://www.ncbi.nlm.nih.gov/pubmed/37241747
http://dx.doi.org/10.3390/molecules28104006

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10222338/
https://www.ncbi.nlm.nih.gov/pubmed/37241747
http://dx.doi.org/10.3390/molecules28104006

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