Hybrid quantum mechanical/molecular mechanical (QM/MM) methods have become
indispensable tools for the study of biomolecules. In this article, we briefly review the basic …

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

To analyze the impact of various technical details on the results of quantum mechanical
(QM)/molecular mechanical (MM) enzyme simulations, including the QM region size …

Arginine phosphorylation plays numerous roles throughout biology. Arginine kinase (AK)
catalyzes the delivery of an anionic phosphoryl group (PO3–) from ATP to a planar, trigonal …

Alzheimer's disease manifests itself in brain tissue by neuronal death, due to aggregation of
β‐amyloid, produced by senile plaques, and hyperphosphorylation of the tau protein, which …

The CRISPR-associated endonuclease Cas9 from Streptococcus pyogenes (SpyCas9),
along with a programmable single-guide RNA (sgRNA), has been exploited as a significant …

Transphosphorylation of nucleotide triphosphates is the central reaction in DNA replication
by DNA polymerase as well as many other biological processes. Despite its importance, the …

Alzheimer's disease pathology is characterized by β-amyloid plaques and neurofibrillary
tangles. Amyloid precursor protein is processed by β and γ secretase, resulting in the …

Transition-state (TS) theory has provided the theoretical framework to explain the enormous
rate accelerations of chemical reactions by enzymes. Given that proteins display large …

The drug development process is a critical challenge in the pharmaceutical industry due to
its time-consuming nature and the need to discover new drug potentials to address various …