PyMOL, a cross‐platform molecular graphics tool, has been widely used for three‐
dimensional (3D) visualization of proteins, nucleic acids, small molecules, electron …

Glycolysis is one of the primordial pathways of metabolism, playing a pivotal role in energy
metabolism and biosynthesis. Glycolytic enzymes are known to form transient multi-enzyme …

Chiral heterocyclic compounds are needed for important medicinal applications. We report
an in silico strategy for the biocatalytic synthesis of chiral N-and O-heterocycles via Baldwin …

Directed evolution of limonene epoxide hydrolase (LEH), which catalyzes the hydrolytic
desymmetrization reactions of cyclopentene oxide and cyclohexene oxide, results in (R, R) …

Visualizing vibrational motions calculated with different ab initio packages requires
dedicated post-processing tools. Here, we present a PyMOL plugin called PyVibMS for …

Quantum mechanical (QM) modeling is a useful tool for understanding and supplementing
experimental observations of enzyme mechanisms and structures. The QM-cluster approach …

In general, computational simulations of enzymatic catalysis processes are thermodynamic
and structural surveys to complement experimental studies, requiring high level …

In this study, we investigated curcumin (CUR) solubility profiles and hydration/desolvation
effects of this substance formulated with γ-cyclodextrin (γ-CD) and hydroxypropyl-γ …

Base excision of mismatched or damaged nucleotides catalyzed by glycosylase enzymes is
the first step of the base excision repair system, a machinery preserving the integrity of DNA …

In this study, we have investigated the enzyme shikimate 5-dehydrogenase from the
causative agent of tuberculosis, Mycobacterium tuberculosis. We have employed a mixture …