Chapter 2

Current State-of-the-art for Quantum Mechanics-based Methods in Drug Design

Carlton Anthony Taft and Carlos Henrique Tomich de Paula da Silva

Abstract

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 other diseases.

Total Pages: 1-56 (56)

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