The scope of this article is to present an overview of the Density Functional based Tight
Binding (DFTB) method and its applications. The paper introduces the basics of DFTB and …

Research on bile acids has increased dramatically due to recent studies demonstrating their
ability to significantly impact the host, microbiome, and various disease states [1–3] …

Bile acids (BAs) are steroid detergents in bile that contribute to the absorption of fats and fat-
soluble vitamins while sha** the gut microbiome because of their antimicrobial …

Glycosphingoid bases are elevated in inherited lysosomal storage disorders with deficient
activity of glycosphingolipid catabolizing glycosidases. We investigated the molecular basis …

This chapter focuses on metadynamics, which was first introduced in 2002 and then
improved with several variants in the past decade. It provides an introduction to the basic …

The worldwide trend of limiting the use of antibiotic growth promoters (AGPs) in animal
production creates challenges for the animal feed industry, thus necessitating the …

Background Bile salt hydrolase (BSH) enzyme is responsible for the de-conjugation of bile
salts by commensal bacteria, thus playing a vital role in their colonization and survival in the …

Osimertinib is a third-generation inhibitor approved for the treatment of non-small cell lung
cancer. It overcomes resistance to first-generation inhibitors by incorporating an acrylamide …

Here, we report on a mechanistic investigation based on DFT calculations and kinetic
measures aimed at determining the energetics related to the cysteine nucleophilic attack on …

The enzyme γ-glutamyltranspeptidase 1 (GGT1) is a conserved member of the N-terminal
nucleophile hydrolase family that cleaves the γ-glutamyl bond of glutathione and other γ …