Computationally driven engineering of proteins aims to allow them to withstand an extended
range of conditions and to mediate modified or novel functions. Therefore, it is crucial to the …

Enzyme design faces challenges related to the implementation of the basic principles that
govern the catalytic activity in natural enzymes. In this work, we revisit basic electrostatic …

The interaction of the inducible co-stimulator (ICOS) with its ligand (ICOSL) plays key roles
in T-cell differentiation and activation of T-cell to B-cell functions. The ICOS/ICOSL pathway …

The origin of the enzyme's powerful role in accelerating chemical reactions is one of the
most critical and still widely discussed questions. It is already accepted that enzymes impose …

The methyl transfer reaction between SAM and glycine catalyzed by glycine N-
methyltransferase (GNMT) was examined using QM-cluster models generated by Residue …

In enzyme mechanistic studies and mutant design, it is highly desirable to know the
individual residue contributions to the reaction free energy and barrier. In this work, we show …

O-and N-methylations are ubiquitous and recurring features in the biosynthesis of many
specialized metabolites. Accordingly, the methyltransferase (MT) enzymes catalyzing these …

The placement of a nucleophile X along the R-CH3 axis of a methyl group can be described
as either a trifurcated H bond or as a tetrel bond between C and X. Quantum calculations of …

Abstract S‐adenosyl methionine (SAM)–dependent methyl transferases (MTases) are a
ubiquitous class of enzymes catalyzing dozens of essential life processes. Despite targeting …

Highlights•Computational tools are essential in discovering mechanistic details of enzyme
reactions at sub-atomic resolution, providing information on proton and ion movements and …