Perspectives in 2018

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  • This Perspective describes the physical molecular driving forces that stabilize native lignocellulosic plant biomass structures and govern thermochemical biomass pretreatments. Understanding these driving forces can help us to design efficient methods for deconstructing biomass into biofuels and other bioproducts.

    • Loukas Petridis
    • Jeremy C. Smith
    Perspective
  • This Perspective describes how reversible catalysis — a hallmark of enzymes — can be reproduced in synthetic catalysts by rationally designing first and second coordination spheres, as well as amino acid-based outer coordination spheres. We describe this in the context of Ni prototypes for efficient H2 oxidation and evolution.

    • Arnab Dutta
    • Aaron M. Appel
    • Wendy J. Shaw
    Perspective
  • The study of [FeFe]-hydrogenases exemplifies how one can manipulate even sophisticated metal clusters to afford insights into structure–function relationships of biological catalysts. This Perspective describes developments in designing artificial proteins and catalytically active nucleic acids towards minimalistic and robust semi-biological catalysts for chemical synthesis.

    • Anja Hemschemeier
    • Thomas Happe
    Perspective
  • The discovery of bioactive small molecules is generally driven via iterative design–make–purify–test cycles. Progress has been made towards the automation and integration of adjacent stages within such discovery workflows, which can increase the efficiency and effectiveness of bioactive small-molecule discovery.

    • Shiao Chow
    • Samuel Liver
    • Adam Nelson
    Perspective
  • Humans have evolved innate and adaptive immune systems to survive infection. Chemical approaches have enabled modulation of the immune system to activate or dampen it, leading to the development of new treatments for cancer and autoimmunity.

    • Sander I. van Kasteren
    • Jacques Neefjes
    • Huib Ovaa
    Perspective
  • Metal–ligand interactions are attracting growing attention for the design of new drugs. Current simulation approaches help us gain deep atomistic understanding of the metal–ligand interactions for the discovery and development of potent metalloenzyme inhibitors and metallodrugs.

    • Laura Riccardi
    • Vito Genna
    • Marco De Vivo
    Perspective
  • Ultrafast X-ray spectroscopies enable the investigation of fast chemical dynamics with time resolutions reaching the order of attoseconds. Processes such as spin crossover, structural deformations in excited states and dissociation reactions can now be studied through the use of short X-ray pulses produced by high-harmonic, free-electron-laser and synchrotron sources.

    • Peter M. Kraus
    • Michael Zürch
    • Stephen R. Leone
    Perspective
  • Simulation techniques that describe chemical processes on different spatiotemporal scales are central to drug design. Multiscale methods enable us to study processes across different scales simultaneously, thereby bridging chemical and biological complexity. This Perspective highlights how physics-based multiscale approaches are on the cusp of delivering their long-promised impact on the discovery, design and development of therapeutics.

    • Rommie E. Amaro
    • Adrian J. Mulholland
    Perspective
  • The conventional theoretical approach to the study of materials typically involves explaining the properties of known materials. This approach is compared with the inverse design of materials, in which the desired properties are set as inputs and the material that exhibits them as the output.

    • Alex Zunger
    Perspective