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Volume 2 Issue 4, April 2018

Discovery and design of new therapeutics require understanding of processes across different spatiotemporal scales. The development of multiscale simulation techniques enables us to simultaneously study drug mechanism of action at both atomic and cellular level. The cover image is a representative example of a quantum mechanics–molecular mechanics (QM/MM) model of an enzyme–drug complex (data from J. Am. Chem. Soc., 2013, 135 (21), pp 8001–8015).

Image: Adrian Mulholland, Pek IeongDesign: Rachael Tremlett

Volume 2 Issue 4

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Editorial

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In the Classroom

  • It is time for chemistry learning to be reoriented through systems thinking, which offers opportunities to better understand and stimulate students’ learning of chemistry, such that they can address twenty-first century challenges.

    Integrating systems thinking into chemistry education involves the contextualization of chemistry concepts. This will allow us to better understand how students learn, and will also equip them to tackle the many and varied challenges we face as a society.

    • Peter G. Mahaffy
    • Alain Krief
    • Stephen A. Matlin

    Collection:

    In the Classroom
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Research Highlights

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Reviews

  • 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

  • Native chemical ligation (NCL) has revolutionized the field of chemical protein synthesis. This Review discusses milestones such as desulfurization, the development of thiol and selenol analogues of proteinogenic amino acids and novel acyl donors for multi-component iterative ligations. These have greatly expanded the NCL concept and enabled the synthesis of hitherto inaccessible protein targets.

    • Sameer S. Kulkarni
    • Jessica Sayers
    • Richard J. Payne
    Review Article

  • 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
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