J. Rodríguez-Zavala

DFT, Molecular Docking, and Molecular Dynamics Analysis of Electronic Structure, Reactivity, and PTP1B Binding of Phenylacetic and Benzylmalonic Acid-Functionalized C60 Derivatives

Water-soluble C60 derivatives functionalized with phenylacetic acid (PhAA) and benzylmalonic acid (BnMA), together with their di- and tetrahydroxylated derivatives, were investigated using density functional theory, molecular docking, and molecular dynamics simulations to evaluate their electronic structure, local and...