Volume 4 Issue 2, February 2012

Volume 4 Issue 2

Randall Snurr and co-workers describe a computational approach for simulating every possible metal-organic framework (MOF) that can be built from a given set of building blocks (metal clusters and organic ligands) — represented conceptually on the cover using Tinkertoys. Some of the properties of MOFs can also be simulated to uncover structure–property relationships or materials suitable for specific applications. The MOF shown on the cover was identified for its methane storage capacity — a property that was subsequently confirmed experimentally.Article p83IMAGE: CHRISTOPHER E. WILMERCOVER DESIGN: ALEX WING


  • Editorial |

    Can you imagine scientific meetings without poster sessions?

Research Highlights


News and Views

  • News & Views |

    The design of a small-molecule library for drug discovery attempts to combine the favourable diversity of natural product structures with the modularity of peptide synthesis.

    • Jeffrey Aubé
  • News & Views |

    Valuable insight into the use of lasers to control electron dynamics can be gained by simulations, but these are often limited by the uncertainty in the model systems used. Now, accurate calculations of controlled electron motion in benzene improve on this, while showing that its aromaticity could potentially be 'switched off'.

    • Katharine Moore
    •  & Herschel Rabitz
  • News & Views |

    The chemical introduction of a photoswitchable ligand into ion channel structures should make it possible to study the diverse roles of neurotransmitters and receptors in the brain.

    • G. Andrew Woolley
  • News & Views |

    The action of ultrasound on mechanically responsive functional groups — so-called mechanophores — embedded in a polymer chain often permits unusual chemical transformations. There is now a systematic effort to quantify the reactivity of mechanophores in relation to their structure.

    • Pedro Cintas
    •  & Giancarlo Cravotto
  • News & Views |

    Two separate studies show how DNA tiles can be used in automated assembly processes: one system self-replicates, the second assembles the output of a molecular computation.

    • Greg van Anders
    •  & Sharon C. Glotzer
  • News & Views |

    A reversible covalent reaction in which two oxygen-insensitive radicals combine to form a carbon–carbon bond provides the mechanism by which a polymer gel can self-heal at room temperature without the need for any external stimulus.

    • Marek W. Urban


  • Article |

    Chemists are able to prepare a wide variety of metal–organic frameworks by connecting together inorganic and organic building blocks of all sorts of shapes and properties. Now, a large-scale computational screening approach that simulates thousands of hypothetical MOFs from previously synthesized ones can help identify just which materials should be pursued.

    • Christopher E. Wilmer
    • , Michael Leaf
    • , Chang Yeon Lee
    • , Omar K. Farha
    • , Brad G. Hauser
    • , Joseph T. Hupp
    •  & Randall Q. Snurr
  • Article |

    Drug-likeness is a key consideration when selecting compounds during the early stages of drug discovery, but its evaluation in absolute terms does not adequately reflect the spectrum of compound quality. Here, an intuitive and transparent quantitative measure of drug-likeness is proposed that attempts to capture the abstract notion of aesthetics in medicinal chemistry.

    • G. Richard Bickerton
    • , Gaia V. Paolini
    • , Jérémy Besnard
    • , Sorel Muresan
    •  & Andrew L. Hopkins
  • Article |

    The design and synthesis of a family of chiral and conformationally constrained oligomers is described. Asymmetric synthesis of the monomers is presented and the preparation of a 160,000-member library of diverse tetramers via split-and-pool methods is discussed. From this library, a non-covalent ligand to the DNA-binding domain of p53 was discovered.

    • Claudio Aquino
    • , Mohosin Sarkar
    • , Michael J. Chalmers
    • , Kimberly Mendes
    • , Thomas Kodadek
    •  & Glenn C. Micalizio
  • Article |

    Light-sensitive ligands can be used to regulate neurobiological receptors with high spatiotemporal precision. Here, the optochemical control of neuronal nicotinic acetylcholine receptors, using both photoswitchable tethered agonists and antagonists, is described. These rationally designed hybrid photoreceptors will facilitate the investigation of the physiological and pathological functions of nicotinic receptors in the brain.

    • Ivan Tochitsky
    • , Matthew R. Banghart
    • , Alexandre Mourot
    • , Jennifer Z. Yao
    • , Benjamin Gaub
    • , Richard H. Kramer
    •  & Dirk Trauner
  • Article |

    Assembling random networks on a surface is an intriguing — and potentially useful — phenomenon, but partial order is difficult to control. Researchers have now altered two-dimensional tetracarboxylic acid networks through only small chemical changes. This phase behaviour reveals that entropy, alongside energy, plays a crucial role in the order–disorder balance.

    • Andrew Stannard
    • , James C. Russell
    • , Matthew O. Blunt
    • , Christos Salesiotis
    • , María del Carmen Giménez-López
    • , Nassiba Taleb
    • , Martin Schröder
    • , Neil R. Champness
    • , Juan P. Garrahan
    •  & Peter H. Beton
  • Article |

    A designed metalloprotein containing an Hg(II) trithiolate centre that provides structural stability, and a Zn(II) tris histidine centre serving as a catalytic mimic of carbonic anhydrase, is shown to display rates that are comparable to the natural enzyme for ester hydrolysis and CO2 hydration.

    • Melissa L. Zastrow
    • , Anna F. A. Peacock
    • , Jeanne A. Stuckey
    •  & Vincent L. Pecoraro
  • Article |

    A 16-member diastereoisomer library known to contain macrosphelides A and E is synthesized as a mixture with the aid of a new encoding strategy for fluorous mixture synthesis. A simple process of sequential demixing and tag removal provides each of the isomers in individual, pure form. Analysis of the other library members ultimately leads to a structural reassignment for macrosphelide D.

    • Dennis P. Curran
    • , Mantosh K. Sinha
    • , Kai Zhang
    • , Jesse J. Sabatini
    •  & Dae-Hyun Cho
  • Article |

    Nitrogen-containing heterocycles are ubiquitous in natural products, pharmaceuticals and in materials science. Here, the stereoselective synthesis of a wide array of structurally diverse, functionalized lactams by palladium-catalysed enantioselective enolate alkylation is described.

    • Douglas C. Behenna
    • , Yiyang Liu
    • , Taiga Yurino
    • , Jimin Kim
    • , David E. White
    • , Scott C. Virgil
    •  & Brian M. Stoltz
  • Article |

    Mixed-metal oxide catalysts oxidize hydrocarbons into CO and CO2 through surface oxygen species that have yet to form lattice oxide ions. The one-step oxidation of decane into a range of oxygenated aromatics by a fully oxidized iron molybdate catalyst has now revealed that these species can also be involved in selective oxygen insertion.

    • Sivaram Pradhan
    • , Jonathan K. Bartley
    • , Donald Bethell
    • , Albert F. Carley
    • , Marco Conte
    • , Stan Golunski
    • , Matthew P. House
    • , Robert L. Jenkins
    • , Rhys Lloyd
    •  & Graham J. Hutchings

In Your Element

  • In Your Element |

    Owing to peculiar properties, helium has taken both the main and supporting roles in scientific discoveries over the years. Christine Herman explores just what makes it such a cool element.

    • Christine Herman