Comprehensive Evaluation of End-Point Free Energy Techniques in Carboxylated-Pillar[6]arene Host–Guest Binding: III. Force-Field Comparison, Three-Trajectory Realization and Further Dielectric Augmentation

Host–guest binding, despite the relatively simple structural and chemical features of individual components, still poses a challenge in computational modelling. The extreme underperformance of standard end-point methods in host–guest binding makes them practically useless. In the current work, we ex...

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Detalles Bibliográficos
Autores principales: Liu, Xiao, Zheng, Lei, Qin, Chu, Cong, Yalong, Zhang, John Z. H., Sun, Zhaoxi
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10059726/
https://www.ncbi.nlm.nih.gov/pubmed/36985739
http://dx.doi.org/10.3390/molecules28062767

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10059726/
https://www.ncbi.nlm.nih.gov/pubmed/36985739
http://dx.doi.org/10.3390/molecules28062767

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