Computation of pH-dependent binding free energies

Biopolymers

Volumn 105, Issue 1, 2016, Pages 43-49

  Kim, M Olivia ^a   McCammon, J Andrew ^a,b,c  

^a San Diego   (United States)

^b UNIVERSITY OF CALIFORNIA   (United States)

^c HOWARD HUGHES MEDICAL INSTITUTE   (United States)

Author keywords

binding free energy; pH dependence; pKa; protein ligand binding; protonation

Indexed keywords

BINS; FREE ENERGY; LIGANDS; PROTEINS; PROTONATION;

BINDING FREE ENERGY; ELECTROSTATIC ENVIRONMENTS; FREE ENERGY COMPUTATIONS; MOLECULAR DOCKING PROTOCOL; PH DEPENDENCE; PKA; PROTEIN LIGANDS; PROTEIN-LIGAND ASSOCIATION;

BINDING ENERGY;

ALGORITHM; COMPLEX FORMATION; LIGAND BINDING; PH; PKA; PROTEIN BINDING; PROTEIN LIGAND BINDING; PROTON TRANSPORT; QUANTUM MECHANICS; REVIEW; STATIC ELECTRICITY; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; THERMODYNAMICS;

PROTEIN;

COMPUTER SIMULATION; HYDROGEN-ION CONCENTRATION; MODELS, CHEMICAL; PROTEINS; THERMODYNAMICS;

EID: 84945157869     PISSN: 00063525     EISSN: 10970282     Source Type: Journal    
DOI: 10.1002/bip.22702     Document Type: Review

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