Matches in SemOpenAlex for { <https://semopenalex.org/work/W2885777794> ?p ?o ?g. }
- W2885777794 abstract "The design and assembly of soft supramolecular structures based on small building blocks are governed by non-covalent interactions, selective host-guest interactions, or a combination of different interaction types. There is a surprising number of studies supporting the use of computational models for mimicking supramolecular nanosystems and studying the underlying patterns of molecular recognition and binding, in multi-dimensional approaches. Based on physical properties and mathematical concepts, these models are able to provide rationales for the conformation, solvation and thermodynamic characterization of this type of systems. Molecular dynamics (MD), including free-energy calculations, yield a direct coupling between experimental and computational investigation. This chapter provides an overview of the available MD-based methods, including path-based and alchemical free-energy calculations. The theoretical background is briefly reviewed and practical instructions are introduced on the selection of methods and post-treatment procedures. Relevant examples in which non-covalent interactions dominate are presented." @default.
- W2885777794 created "2018-08-22" @default.
- W2885777794 creator A5000440926 @default.
- W2885777794 creator A5035450203 @default.
- W2885777794 creator A5067817829 @default.
- W2885777794 creator A5082356631 @default.
- W2885777794 creator A5082746304 @default.
- W2885777794 date "2018-08-01" @default.
- W2885777794 modified "2023-09-27" @default.
- W2885777794 title "Modeling Soft Supramolecular Nanostructures by Molecular Simulations" @default.
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