Quantum mechanics/molecular mechanics (QM/MM) methods offer a very appealing option
for the computational study of enzymatic reaction mechanisms, by separating the problem …

Many efforts have been made in the past two decades into the search for novel natural and
less-toxic anti-diabetic agents. Some clinical trials have assigned this ability to …

Machine learning (ML) is transforming the investigation of complex biological processes. In
enzymatic catalysis, one significant challenge is identifying the reactive conformations (RC) …

Background A plethora of research has explored the potential of bioactive peptide as a new
class of drug therapeutics, yet only a minute amount has successfully translated into clinical …

Enzymatic catalysis is a complex process that can involve multiple conformations of the
enzyme: substrate complex and several competitive reaction pathways, resulting in a multi …

We assessed enzyme: substrate conformational dynamics and the rate-limiting glycosylation
step of a human pancreatic α-amylase: maltopentose complex. Microsecond molecular …

Cold-adapted enzymes from psychrophilic species show the general characteristics of being
more heat labile, and having a different balance between enthalpic and entropic …

The rate constants of enzyme-catalyzed reactions (k cat) are often approximated from the
barrier height of the reactive step. We introduce an enhanced sampling QM/MM approach …

This study applied ferulic acid, sinapic acid, and p-coumaric acid to synthesise esters with
cassava starch and investigated their digestibility, GI and starch structure alterations. Starch …

The existence of temperature optima in enzyme catalysis that occur before protein melting
sets in can be described by different types of kinetic models. Such optima cause distinctly …