The intrinsic reaction coordinate for the reaction between hydroxide anion and 1-methyl-1-nitroso urea in water is depicted. The calculation should be regarded as preliminary since, a counter ion is
MD simulations was performed to validate the stability of the docking pose of radafaxine. The solvated MD system of NET complexed with radafaxine was constructed. Protonation states of residues were a
Cyclooxygenase-1 (COX-1) is one isoform of COX, and it is a main target of nonsteroidal anti-inflammatory drugs (NSAIDs). It is important to develop efficient and selective COX-1 inhibitors. In this w
Structure Ensemble of the First Two RNA Recognition Motif Domains of a Poly(U) Binding Protein from Paramagnetic Relaxation Enhancement and Molecular Simulation Guan
