Journal Article Research Support, N.I.H., Extramural molecular dynamics CHARMM Research Support, Non-U.S. Gov't Alzheimer's disease Amyloid Precursor Protein Secretases Anions Aspartic Acid Endopeptidases BACE1 protein, human Cathepsin D Cations Drude force field EC 3.4.- EC 3.4.23.- EC 3.4.23.46 EC 3.4.23.5 Enzyme Inhibitors Grovesinia moricola<italic></italic> Hernandia nymphaeifolia<italic></italic> Poisson-Boltzmann continuum solvation model Proteins Research Support, U.S. Gov't, Non-P.H.S. Small Molecule Libraries Solvents Zonate Leaf Spot binding free energy drug design electronic polarization implicit solvent model