Scientific discovery in the age of artificial intelligence

H Wang, T Fu, Y Du, W Gao, K Huang, Z Liu… - Nature, 2023‏ - nature.com
Artificial intelligence (AI) is being increasingly integrated into scientific discovery to augment
and accelerate research, hel** scientists to generate hypotheses, design experiments …

Computational approaches streamlining drug discovery

AV Sadybekov, V Katritch - Nature, 2023‏ - nature.com
Computer-aided drug discovery has been around for decades, although the past few years
have seen a tectonic shift towards embracing computational technologies in both academia …

Accurate structure prediction of biomolecular interactions with AlphaFold 3

J Abramson, J Adler, J Dunger, R Evans, T Green… - Nature, 2024‏ - nature.com
The introduction of AlphaFold 2 has spurred a revolution in modelling the structure of
proteins and their interactions, enabling a huge range of applications in protein modelling …

De novo design of protein structure and function with RFdiffusion

JL Watson, D Juergens, NR Bennett, BL Trippe, J Yim… - Nature, 2023‏ - nature.com
There has been considerable recent progress in designing new proteins using deep-
learning methods,,,,,,,–. Despite this progress, a general deep-learning framework for protein …

AlphaFold Protein Structure Database in 2024: providing structure coverage for over 214 million protein sequences

M Varadi, D Bertoni, P Magana, U Paramval… - Nucleic acids …, 2024‏ - academic.oup.com
Abstract The AlphaFold Database Protein Structure Database (AlphaFold DB,
https://alphafold. ebi. ac. uk) has significantly impacted structural biology by amassing over …

Generalized biomolecular modeling and design with RoseTTAFold All-Atom

R Krishna, J Wang, W Ahern, P Sturmfels, P Venkatesh… - Science, 2024‏ - science.org
Deep-learning methods have revolutionized protein structure prediction and design but are
presently limited to protein-only systems. We describe RoseTTAFold All-Atom (RFAA), which …

The molecular basis for cellular function of intrinsically disordered protein regions

AS Holehouse, BB Kragelund - Nature Reviews Molecular Cell Biology, 2024‏ - nature.com
Intrinsically disordered protein regions exist in a collection of dynamic interconverting
conformations that lack a stable 3D structure. These regions are structurally heterogeneous …

The CCP4 suite: integrative software for macromolecular crystallography

J Agirre, M Atanasova, H Bagdonas… - Biological …, 2023‏ - journals.iucr.org
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 …

Accurate prediction of protein–nucleic acid complexes using RoseTTAFoldNA

M Baek, R McHugh, I Anishchenko, H Jiang, D Baker… - Nature …, 2024‏ - nature.com
Protein–RNA and protein–DNA complexes play critical roles in biology. Despite
considerable recent advances in protein structure prediction, the prediction of the structures …

From nature to industry: Harnessing enzymes for biocatalysis

R Buller, S Lutz, RJ Kazlauskas, R Snajdrova… - Science, 2023‏ - science.org
Biocatalysis harnesses enzymes to make valuable products. This green technology is used
in countless applications from bench scale to industrial production and allows practitioners …