Current State-of-the-art for Quantum Mechanics-based Methods in Drug Design
Pp. 1-56 (56)
Carlton Anthony Taft and Carlos Henrique Tomich de Paula da Silva
We review the current state of the art for quantum mechanics-based methods in drug design and
selected applications to various diseases. We present a brief introduction and give current trends for each section.
We review bioisosterims and quantum chemical topology (shape, conformation, multipole moments, hydrogen
bonding, fingerprint, charge distributions), free energy simulations (equilibrium, non-equilibrium), Molecular
Interaction Fields (grids, hotspots, fingerprints), solvation (MD/MM-PBSA-GBSA, FEP/TI/LIE, COSMO,
PCM/DFT), docking (algorithms, scoring, new approaches), summary of quantum mechanics approximations
focusing on density functional methods (AM1, HF, Post-HF, MP, QM/MM), DFT(GGA, Meta-GGA, pure τ
functionals, DHDF, MO6, vW-D, Hybrids)) and weak interactions (hydrogen, van der Waals, carbohydratearomatic,
halogen, environmental electron densities). Using these models we present selected applications of our
work during the last decade in which we proposed novel inhibitors for Cancer, Aids, Alzheimer, Parkinson and
Brazilian Center for Physics Research, Rua Dr. Xavier Sigaud, 150, Urca, 22290-180, Rio de Janeiro, Brazil.