The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities

Expert Opinion on Drug Discovery

Volumn 10, Issue 5, 2015, Pages 449-461

  Genheden, Samuel ^a   Ryde, Ulf ^b  

^a UNIVERSITY OF SOUTHAMPTON   (United Kingdom)

^b CHEMICAL CENTER   (Sweden)

Author keywords

Drug design; Electrostatics; Entropy; Free energy perturbation; Linear interaction energy; Non polar solvation; Solvation

Indexed keywords

LIGAND; RECEPTOR; SOLVENT; WATER; DRUG; PROTEIN BINDING;

AB INITIO CALCULATION; ACCURACY; ATOM; BINDING AFFINITY; BINDING SITE; CALIBRATION; DENSITY FUNCTIONAL THEORY; DIELECTRIC CONSTANT; ENTROPY; LIGAND BINDING; MATHEMATICAL MODEL; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; MOLECULAR MECHANICS ENERGY COMBINED WITH GENERALIZED BORN SURFACE AREA CONTINUUM; MOLECULAR MECHANICS ENERGY COMBINED WITH POISON BOLTZMANN SURFACE AREA CONTINUUM; NULL HYPOTHESIS; POLARIZATION; PRIORITY JOURNAL; PROTEIN CONFORMATION; PROTEIN DATABASE; PROTEIN PROTEIN INTERACTION; QUANTUM MECHANICS; REVIEW; SOLVATION; STATIC ELECTRICITY; UNCERTAINTY; CHEMISTRY; DRUG DESIGN; HUMAN; METABOLISM;

BINDING SITES; DRUG DESIGN; ENTROPY; HUMANS; LIGANDS; MOLECULAR DYNAMICS SIMULATION; PHARMACEUTICAL PREPARATIONS; PROTEIN BINDING; WATER;

EID: 84928313330     PISSN: 17460441     EISSN: 1746045X     Source Type: Journal    
DOI: 10.1517/17460441.2015.1032936     Document Type: Review

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