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 …
Reinforcing Tunnel Network Exploration in Proteins Using Gaussian Accelerated Molecular Dynamics
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 …
compounds and solvent molecules from the active site. They have been shown to be present …