… Van der Kamp et al. used QM/MM calculations to consider different proton donors in the
reaction step. (76) Initial AM1-CHARMM27 level calculations indicated that Arg329 was best …

Biomolecular simulation is increasingly central to understanding and designing biological
molecules and their interactions. Detailed, physics‐based simulation methods are …

… explicitly, while non-polar hydrogen atoms are not included explicitly, but instead represented
as part of the carbon atom to which they are bonded (which will have an enlarged van der …

One of the critical variables that determine the rate of any reaction is temperature. For
biological systems, the effects of temperature are convoluted with myriad (and often opposing) …

The Diels–Alder reaction, a [4 + 2] cycloaddition of a conjugated diene to a dienophile, is
one of the most powerful reactions in synthetic chemistry. Biocatalysts capable of unlocking …

The dynamic behavior of proteins is important for an understanding of their function and
folding. We have performed molecular dynamics simulations of the native state and unfolding …

Activation heat capacity is emerging as a crucial factor in enzyme thermoadaptation, as
shown by the non-Arrhenius behaviour of many natural enzymes. However, its physical origin …

Transmissible spongiform encephalopathies, or prion diseases, are caused by misfolding
and aggregation of the prion protein PrP. These diseases can be hereditary in humans and …

Carbapenems are the most potent β-lactam antibiotics and key drugs for treating infections
by Gram-negative bacteria. In such organisms, β-lactam resistance arises principally from β-…

Experiments and biomolecular simulations are revealing new and unexpected details of
how enzymes are adapted to specific temperatures. These findings are elucidating enzyme …