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- W4368366964 abstract "Macrocyclic hosts as prototypical receptors to gaseous and drug-like guests are crucial components in pharmaceutical research. The external guests are often coordinated at the center of these macromolecular containers. The formation of host-guest coordination is accompanied by the broken of host-water and host-ion interactions and sometimes also involves some kinds of conformational rearrangements of the host itself. A balanced description of various components of interacting terms is indispensable. However, up to now, the modelling community still lacks a general yet detailed understanding of commonly employed general-purpose force fields and the host dynamics produced by these popular selections. To fill this critical gap, we in this paper profile energetics and dynamics of four types of popular macrocycles, including cucurbiturils, pillararenes, cyclodextrins, and octa acids. The presented investigations of force-field definitions, refitting and evaluations are unprecedently detailed. Based on the valuable observations and insightful explanations, we finally summarize some general guidelines on force-field parametrization and selection in host-guest modelling." @default.
- W4368366964 created "2023-05-05" @default.
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- W4368366964 date "2023-05-04" @default.
- W4368366964 modified "2023-10-16" @default.
- W4368366964 title "Host Dynamics under General-Purpose Force Fields" @default.
- W4368366964 doi "https://doi.org/10.26434/chemrxiv-2023-fcnb1-v2" @default.
- W4368366964 hasPublicationYear "2023" @default.
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