Incorporating Prior Knowledge in the Seeds of Adaptive Sampling Molecular Dynamics Simulations of Ligand Transport in Enzymes with Buried Active Sites
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 …
role in the transport of small molecules into buried cavities for enzymatic catalysis. Tunnels …
Water will find its way: transport through narrow tunnels in hydrolases
C Sequeiros-Borja, B Surpeta… - Journal of Chemical …, 2024 - ACS Publications
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 …
biochemical processes at the molecular level. Proteins utilize water molecules in various …