The traditional computational modeling of protein structure, dynamics, and interactions
remains difficult for many protein systems. It is mostly due to the size of protein …

The initial phases of drug discovery–in silico drug design–could benefit from first principle
Quantum Mechanics/Molecular Mechanics (QM/MM) molecular dynamics (MD) simulations …

Author summary The purpose of this quick guide is to help new modelers who have little or
no background in comparative modeling yet are keen to produce high-resolution protein 3D …

Commercially available pesticides were examined as Mus musculus and Homo sapiens
acetylcholinesterase (m AChE and h AChE) inhibitors by means of ligand-based (LB) and …

Understanding enzyme mechanisms is essential for unraveling the complex molecular
machinery of life. In this review, we survey the field of computational enzymology …

Terpene synthases generate terpenes employing diversified carbocation chemistry,
including highly specific ring formations, proton and hydride transfers, and methyl as well as …

Accumulation of plastic waste is a major environmental problem. Enzymes, particularly
esterases, play an important role in the biodegradation of polyesters. These enzymes are …

Catechol O-methyltransferase (COMT) is a SAM-and Mg2+-dependent methyltransferase
that regulates neurotransmitters through methylation. Simulations and experiments have …

In this study, we report the discovery of unexpected mechanistic intricacies of Baeyer–
Villiger monooxygenases (BVMOs) and provide insights that promise to help in extending …

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 …