Search results for "supramolecular chemistry"

Nonlocal van der Waals Approach Merged with Double-Hybrid Density Functionals: Toward the Accurate Treatment of Noncovalent Interactions

2015

Noncovalent interactions drive the self-assembly of weakly interacting molecular systems to form supramolecular aggregates, which play a major role in nanotechnology and biochemistry. In this work, we present a thorough assessment of the performance of different double-hybrid density functionals (PBE0-DH-NL, revPBE0-DH-NL, B2PLYP-NL, and TPSS0-DH-NL), as well as their parent hybrid and (meta)GGA functionals, in combination with the most modern version of the nonlocal (NL) van der Waals correction. It is shown that this nonlocal correction can be successfully coupled with double-hybrid density functionals thanks to the short-range attenuation parameter b, which has been optimized against ref…

Guest-Induced Folding and Self-Assembly of Conformationally Adaptive Macrocycles into Nanosheets and Nanotubes

2017

A conformationally adaptive macrocycle is presented, namely zorb[4]arene, which exists in multiple conformations in the uncomplexed state. The binding cavity of zorb[4]arene is concealed, either due to a collapsed conformation or by self-inclusion. The zorb[4]arene with long alkyl chains manifests itself with surprisingly low melting point and thus exist as an oil at room temperature. Binding of a guest molecule induces the folding and conformational rigidity of zorb[4]arene and leads to well-defined three-dimensional structures, which can further self-assemble into nanosheets or nanotubes upon solvent evaporation, depending on guest molecules and the conformations they can induce.

Inside Cover: Efficient Self-Assembly of Di-, Tri-, Tetra-, and Hexavalent Hosts with Predefined Geometries for the Investigation of Multivalency (Ch…

2015

Self-instructed condensation of amino acids and the origin of biological information

1984

In contemporary cells biological information is largely stored in nucleic acids. Therefore, a prerequisite in many theories on the origin of cellular life is the pre-existence of self-replicating polynucleotides that had to be formed by abiotic processes on the prebiotic Earth. It is usually assumed that the spontaneous synthesis of a self-replicating polynucleotide could take place readily. However, serious stereochemical obstacles exist which make such a synthesis extremely improbable. Amino acids, on the other hand, which are abundantly formed in prebiotic simulation experiments, are relatively easily polymerized to macromolecules (protoproteins) that share with modern proteins many prop…

Hydrophilic and hydrophobic copolymers of a polyasparthylhydrazide bearing positive charges as vector for gene therapy

2008

BACKGROUND: The design of polymeric vectors for gene delivery provided with specific properties is one of the most critical aspects for a successful gene therapy. These polymers should be biocompatible as well as able to carry efficiently DNA to target tissues and to transfect it into cells. RESULTS: The formation of complexes of poly[(α,β-asparthylhydrazide)–poly(ethylene glycol)] and poly[(α,β-asparthylhydrazide)–hexadecylamine] copolymers functionalised with glycidyltrimethylammonium chloride (PAHy–PEG-GTA and PAHy–C16-GTA, respectively) with DNA was studied. The effects of the introduction of hydrophilic (PEG) or hydrophobic (C16) moieties on the chains of PAHy–GTA copolymers, such as t…

Derivatives of (-)-Isosteviol with Expanded Ring D and Various Oxygen Functionalities

2012

(–)-Isosteviol is a unique ex-chiral-pool building block that is readily available. Both functional groups are aligned in a concave manner. The methyl moiety on the backbone also points in this direction, creating a strong asymmetric environment close to these functional groups. The slightly divergent orientation of the keto and carboxy functions limits its use in the construction of supramolecular architectures as optically pure divalent building blocks. By selective transformations, ring D of (–)-isosteviol can be expanded and equipped with oxygen-containing functionalities, providing a variety of useful and rigid building blocks with defined stereochemistry.

Inside Cover: A Self-Assembled M8L6 Cubic Cage that Selectively Encapsulates Large Aromatic Guests (Angew. Chem. Int. Ed. 15/2011)

2011

Cover Picture: Achieving Strong Positive Cooperativity through Activating Weak Non‐Covalent Interactions (Angew. Chem. Int. Ed. 3/2018)

2018

Cyclodextrins in Polymer Synthesis: Supramolecular Cyclodextrin Complexes of Pyrrole and 3,4-Ethylenedioxythiophene and Their Oxidative Polymerization

2000

Tuneable pH-regulated supramolecular copolymerisation by mixing mismatched dendritic peptide comonomers

2015

Charged phenylalanine-rich dendritic peptides form highly stable and pH-switchable rod-like supramolecular copolymers, when co-assembled with a matching oppositely charged dendritic comonomer. Here, we demonstrate that by mismatching a strong with a weak β-sheet encoded comonomer, both the stability and the pH-triggered disassembly of the copolymers shifts drastically from pH 4.2 to biologically relevant pH 5.8.