Molecular docking and DFT studies of a series of tetrazole derivatives and computational studies of Fe3O4@Phenyl phosphate creatine

Theoretical studies of phosphorene as a drug delivery nanocarrier for fluorouracil

“…Molecular Electrostatic Potential (MEP) and frontier molecular orbitals (HOMO and LUMO) profiles were plotted using the optimized structures. 41 The electronic molecular properties including HOMO–LUMO energy gap ( E g ), electronegativity ( χ ), chemical potential ( μ ), electron affinity ( A , which is defined as − E LUMO ), ionization potential ( I , which is defined as − E HOMO ), and global hardness ( η ) of studied species were calculated based on the following equations: 42,43 E g = E HOMO − E LUMO χ = − μ = −( A + I )/2 η = ( I − A )/2…”