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 …

The major hallmarks of Epithelial-Mesenchymal Transition (EMT) is the loss of epithelial cell
polarity and loss of expression of the cell-cell adhesion molecule like E-cadherin and …

Artificial reconstruction of naturally evolved principles, such as compartmentalization and
cascading of multienzyme complexes, offers enormous potential for the development of …

CO2 is a representative greenhouse gas (GHG), and the Paris Agreement adopted by
consensus on 12 December 2015 mandates worldwide reduction of CO2 emissions by 80 …

Low birth weight (LBW) can cause lifelong impairments in muscle development and growth.
Satellite cells (SC) and their progeny are crucial contributors to myogenic processes. This …

Oxidation of alcohols and amines is catalyzed by multiple families of flavin-and pyridine
nucleotide-dependent enzymes. Measurement of solvent isotope effects provides a unique …

Central carbon metabolism (CCM)—defined as the enzymatic transformation of carbon
through glycolysis, the pentose phosphate pathway (PPP), the citric acid cycle, the …

Fatty acid metabolism is an important feature of the pathogenicity of Mycobacterium
tuberculosis during infection. Consumption of fatty acids requires regulation of carbon flux …

Tuberculosis (TB), caused by Mycobacterium tuberculosis (Mtb), still remains one of the
leading causes of death from a single infectious agent worldwide. The high prevalence of …

NAD+ use is an ancestral trait of isocitrate dehydrogenase (IDH) and the NADP+ phenotype
arose through evolution as an ancient adaptation event. However, no NAD+-specific IDHs …