Importance of accurate charges in molecular docking: quantum mechanical/molecular mechanical (QM/MM) approach.

Journal 2005

Authors: Cho, Art / Guallar, Victor / Berne, Bruce / Friesner, Richard

Publication: Journal of computational chemistry

Volume / Pagination: 26 / 915-31

Keywords: Algorithms, Binding Sites, Electrochemistry, Ligands, Models, Molecular, Molecular Conformation, Protein Binding, Proteins, Thermodynamics