The power of quantum chemistry to predict the ground and excited state properties of
complex chemical systems has driven the development of computational quantum chemistry …

Cotton has enormous economic potential providing high-quality protein, oil, and fibre. A
large increase in cotton output is necessary due to the world's changing climate and …

Macromolecular machines acting on genes are at the core of life's fundamental processes,
including DNA replication and repair, gene transcription and regulation, chromatin …

The specific nature of CRISPR-Cas12a makes it a desirable RNA-guided endonuclease for
biotechnology and therapeutic applications. To understand how R-loop formation within the …

CRISPR-Cas12a is a powerful RNA-guided genome-editing system that generates double-
strand DNA breaks using its single RuvC nuclease domain by a sequential mechanism in …

Ab-initio molecular dynamics enables following the dynamics of biological systems from the
first principles, describing the electronic structure and offering the opportunity to" watch" the …

Highlights•Target binding and R-loop formation by Cas9 require conformational
rearrangements.•Structural insights enable the development of efficient and high-fidelity …

Enzyme engineering aims to improve or install a new function in biocatalysts for applications
ranging from chemical synthesis to biomedicine. For decades, computational techniques …

CRISPR-Cas9 has been developed as a powerful gene editing tool, but the mechanism that
governs its intricate catalytic process remains incompletely resolved. Here, the cryo-electron …

The target DNA (tDNA) cleavage catalyzed by the CRISPR Cas9 enzyme is a critical step in
the Cas9-based genome editing technologies. Previously, the tDNA cleavage from an active …