Molecular modelling

Definition

Molecular modelling encompasses all theoretical methods and computational techniques used to mimic and study the structure and behaviour of molecules, ranging from small chemical systems to large biological molecules and material assemblies.

Latest Research and Reviews

News and Comment

  • News and Views |

    Warfarin has been the most widely prescribed anticoagulant for decades. It functions by inhibiting the membrane enzyme vitamin K epoxide reductase (VKOR), but the molecular details of this effect have remained elusive. Two new studies shed light on the warfarin-VKOR interaction. The work has implications for precision medicine and could guide drug discovery.

    • Jacob K Hilton
    •  & Wade D Van Horn
  • News and Views |

    50 years ago, Jardetzky proposed the alternating-access model, which has shaped the theoretical understanding of how substrates are carried across cell membranes. Two studies now demonstrate that transporters from distinct families undergo unexpectedly large elevator-like movements and also suggest that an 'elevate and twist' mechanism is a common means of achieving alternating access across the membrane.

    • Renae M Ryan
    •  & Robert J Vandenberg
  • News and Views |

    The structural rules governing the curving folds of solenoid proteins, as distilled down to the level of the underlying sequence repeats, provide designers with the tools to reliably fashion new variants with tunable geometries. Bespoke leucine-rich repeat (LRR) scaffolds, as recognition proteins, can now be tailored to better fit their targets.

    • J Fernando Bazan
    •  & Andrey V Kajava
  • News and Views |

    Two complementary papers demonstrate that the homologous type II transmembrane proteins LAP1 and LULL1 adopt nucleotide-free AAA+ ATPase folds and donate arginine fingers to complete the active sites of Torsin AAA+ ATPases. Activated Torsin complexes appear to function in nuclear and endoplasmic reticulum membrane-remodeling processes, including a nuclear vesiculation pathway that carries large cellular and viral cargoes from the nucleus into the cytoplasm.

    • John McCullough
    •  & Wesley I Sundquist