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Literature DB >> 23306216

Guest-mediated switching of the assembly state of a water-soluble deep-cavity cavitand.

Abstract

Deep-cavity cavitand TEMOA (2) is shown to assemble via the hydrophobic effect into tetrameric and hexameric assemblies. With inner volumes of 1400-1500 Å(3) and 3200-3700 Å(3) respectively, these well-defined and mono-dispersed assemblies represent the largest of their type to date.

Entities: Chemical

Year: 2013 PMID： 23306216 DOI： 10.1039/c2cc38227j

Source DB: PubMed Journal: Chem Commun (Camb) ISSN： 1359-7345 Impact factor: 6.222

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Cited

9 in total

1. Binding of carboxylate and trimethylammonium salts to octa-acid and TEMOA deep-cavity cavitands.

Authors: Matthew R Sullivan; Punidha Sokkalingam; Thong Nguyen; James P Donahue; Bruce C Gibb
Journal: J Comput Aided Mol Des Date: 2016-07-18 Impact factor: 3.686

2. The SAMPL5 host-guest challenge: computing binding free energies and enthalpies from explicit solvent simulations by the attach-pull-release (APR) method.

Authors: Jian Yin; Niel M Henriksen; David R Slochower; Michael K Gilson
Journal: J Comput Aided Mol Des Date: 2016-09-16 Impact factor: 3.686

9. Cavitand Complexes in Aqueous Solution: Collaborative Experimental and Computational Studies of the Wetting, Assembly, and Function of Nanoscopic Bowls in Water.

Authors: Henry S Ashbaugh; Bruce C Gibb; Paolo Suating
Journal: J Phys Chem B Date: 2021-03-02 Impact factor: 2.991

9 in total

Guest-mediated switching of the assembly state of a water-soluble deep-cavity cavitand.

1. Binding of carboxylate and trimethylammonium salts to octa-acid and TEMOA deep-cavity cavitands.

2. The SAMPL5 host-guest challenge: computing binding free energies and enthalpies from explicit solvent simulations by the attach-pull-release (APR) method.

3. SAMPL6 host-guest blind predictions using a non equilibrium alchemical approach.

4. Preparative scale and convenient synthesis of a water-soluble, deep cavitand.

5. Blinded predictions of standard binding free energies: lessons learned from the SAMPL6 challenge.

6. Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset.

Review 7. Overview of the SAMPL5 host-guest challenge: Are we doing better?

8. Cramming versus threading of long amphiphilic oligomers into a polyaromatic capsule.

9. Cavitand Complexes in Aqueous Solution: Collaborative Experimental and Computational Studies of the Wetting, Assembly, and Function of Nanoscopic Bowls in Water.