Two are better than one: Quantum mechanics/molecular mechanics (QM/MM) methods are
the state‐of‐the‐art computational technique for treating reactive and other “electronic” …

This Mini-Review Article outlines recent advances in the study of local electric field (LEF)
governed enzyme catalysis and the application of the LEF principle in synthetic catalyst …

Although QM/MM calculations are the primary current tool for modeling enzymatic reactions,
the reliability of such calculations can be limited by the size of the QM region. Thus, we …

Prostate cancer (CaP) is the most common type of tumour disease in men. Early diagnosis of
cancer of the prostate is very important, because the sooner the cancer is detected, the …

S-Adenosylmethionine (AdoMet)-based methylation is integral to metabolism and signaling.
AdoMet-dependent methyltransferases belong to multiple distinct classes and share a …

The enzyme catechol O‐methyltransferase (COMT) catalyzes the transfer of a methyl group
from S‐adenosylmethionine to dopamine and related catechols. The search for the origin of …

The origin of enzyme catalysis remains a question of debate despite much intense study. We
report a QM/MM theoretical study of the SN2 methyl transfer reaction catalyzed by a glycine …

Quantenmechanische/molekülmechanische (QM/MM‐) Verfahren sind die Methode der
Wahl für die theoretische Behandlung reaktiver oder anderer elektronischer Prozesse in …

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

In the malarial parasite Plasmodium falciparum, a multifunctional phosphoethanolamine
methyltransferase (PfPMT) catalyzes the methylation of phosphoethanolamine (pEA) to …