Global environmental issues and sustainable development call for new technologies for fine
chemical synthesis and waste valorization. Biocatalysis has attracted great attention as the …

The field of computational chemistry has seen a significant increase in the integration of
machine learning concepts and algorithms. In this Perspective, we surveyed 179 open …

Deep learning models, such as AlphaFold2 and RosettaFold, enable high-accuracy protein
structure prediction. However, large protein complexes are still challenging to predict due to …

RNA-Puzzles is a collective endeavor dedicated to the advancement and improvement of
RNA three-dimensional structure prediction. With agreement from structural biologists, RNA …

Modeling a complex system is almost invariably a challenging task. The incorporation of
experimental observations can be used to improve the quality of a model and thus to obtain …

This paper describes outcomes of the 2019 Cryo-EM Model Challenge. The goals were to
(1) assess the quality of models that can be produced from cryogenic electron microscopy …

Molecular dynamics simulations are a powerful means of understanding conformational
changes. However, it is still difficult to simulate biologically relevant time scales without the …

Structural, regulatory and enzymatic proteins interact with DNA to maintain a healthy and
functional genome. Yet, our structural understanding of how proteins interact with DNA is …

Compared with rapid accumulation of protein sequences from high-throughput DNA
sequencing, obtaining experimental 3D structures of proteins is still much more difficult …

Protein thermodynamics is intimately tied to biological function and can enable processes
such as signal transduction, enzyme catalysis, and molecular recognition. The relative free …