New Developments in Medicinal Chemistry

Volume: 1

Indexed in: Scopus, Book Citation Index, Science Edition (BKCI-S), Web of Science, BIOSIS Previews, EMBASE, Chemical Abstracts, EBSCO.

This book is recommended for readers who are interested in or work with current theoretical and experimental research in medicinal chemistry, with an emphasis on computer aided-drug design and ...
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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 other diseases.


Brazilian Center for Physics Research, Rua Dr. Xavier Sigaud, 150, Urca, 22290-180, Rio de Janeiro, Brazil.