The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities
نویسندگان
چکیده
منابع مشابه
The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities
INTRODUCTION The molecular mechanics energies combined with the Poisson-Boltzmann or generalized Born and surface area continuum solvation (MM/PBSA and MM/GBSA) methods are popular approaches to estimate the free energy of the binding of small ligands to biological macromolecules. They are typically based on molecular dynamics simulations of the receptor-ligand complex and are therefore interme...
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ژورنال
عنوان ژورنال: Expert Opinion on Drug Discovery
سال: 2015
ISSN: 1746-0441,1746-045X
DOI: 10.1517/17460441.2015.1032936