The Collaborative Computational Project No. 4 (CCP4) is a UK-led international collective
with a mission to develop, test, distribute and promote software for macromolecular …

A major challenge to achieving industry-scale biomanufacturing of therapeutic alkaloids is
the slow process of biocatalyst engineering. Amaryllidaceae alkaloids, such as the …

Cryo electron microscopy (cryo-EM) is used by biological research to visualize biomolecular
complexes in 3D, but the heterogeneity of cryo-EM reconstructions is not easily estimated …

Macromolecular refinement uses experimental data together with prior chemical knowledge
(usually digested into geometrical restraints) to optimally fit an atomic structural model into …

Protein-carbohydrate interactions govern a wide variety of biological processes and play an
essential role in the development of different diseases. Here, we present DIONYSUS, the …

Adsorption-based techniques for gas separation using nanoporous materials are widely
used and hold a promising future, but systematic identification of the best-performing …

The general de novo solution of the crystallographic phase problem is difficult and only
possible under certain conditions. This paper develops an initial pathway to a deep learning …

Sire is a Python/C++ library that is used both to prototype new algorithms and as an
interoperability engine for exchanging information between molecular simulation programs …

The MD simulation package Amber offers an attractive platform to refine crystallographic
structures of proteins:(i) state-of-the-art force fields help to regularize protein coordinates …

The number of unique transmembrane (TM) protein structures doubled in the last four years,
which can be attributed to the revolution of cryo-electron microscopy. In addition, AlphaFold2 …