Because most proteins have buried active sites, protein tunnels or channels play a crucial
role in the transport of small molecules into buried cavities for enzymatic catalysis. Tunnels …

Tunnels are structural conduits in biomolecules responsible for transporting chemical
compounds and solvent molecules from the active site. They have been shown to be present …

ABCG46 of the legume Medicago truncatula is an ABC-type transporter responsible for
highly selective translocation of the phenylpropanoids, 4-coumarate, and liquiritigenin, over …

An aqueous environment is vital for life as we know it, and water is essential for nearly all
biochemical processes at the molecular level. Proteins utilize water molecules in various …

Protein hydration plays a vital role in many biological functions. Molecular simulations are
frequently used to study the effect of hydration on proteins at the atomic level. However, the …

Understanding the utilization of tunnels and water transport within enzymes is crucial for the
catalytic function of enzymes, as water molecules can stabilize bound substrates and help …

Nowadays, molecular dynamics (MD) simulations of proteins with hundreds of thousands of
snapshots are commonly produced using modern GPUs. However, due to the abundance of …

The rapid increase in antibiotic-resistant bacteria and the inability to provide new
generations of potent antimicrobials necessitates the search for new, unconventional …

ABCG46 of the legume Medicago truncatula is an ABC-type plasma membrane transporter
that selectively translocates endogenous phenylpropanoids from the biosynthetic pathway of …

W każdej chwili żywa komórka wymaga bardzo sprawnego przeprowadzenia wielu
równoległych reakcji chemicznych katalizowanych przez enzymy, które zwykle są połączone …