Our understanding of enzyme catalysis is dominated by transition state theory. According to
this concept, an enzymatic reaction is guided along a desired reaction coordinate through …

Observations of microstructural coarsening at cryogenic temperatures, as well as numerous
simulations of grain boundary motion that show faster migration at low temperature than at …

The irreversible inhibition of the main protease of SARS-CoV-2 by a Michael acceptor
known as N3 has been investigated using multiscale methods. The noncovalent enzyme …

Terpene synthases generate terpenes employing diversified carbocation chemistry,
including highly specific ring formations, proton and hydride transfers, and methyl as well as …

With the increase of the need to use more sustainable processes for the industry in our
society, the modeling of enzymes has become crucial to fully comprehend their mechanism …

The combined molecular dynamics and coordinate driving (MD/CD) method is updated and
generalized in this work to broaden its applications in automatically searching reaction …

This work examines the viability of matrix completion methods as cost-effective alternatives
to full nuclear Hessians for calculating quantum and variational effects in chemical reactions …

Transition state theory (TST) is widely employed for estimating the transition rate of a
reaction when combined with free energy sampling techniques. A derivation of the transition …

Enzymes speed up biochemical reactions at the core of life by as much as 15 orders of
magnitude. Yet, despite considerable advances, the fine dynamical determinants at the …

Abstract Context Xylanases derived from Bacillus species hold significant importance in
various large-scale production sectors, with increasing demand driven by biofuel production …