Computation of standard binding free energies of polar and charged ligands to the glutamate receptor glua2

Journal of Physical Chemistry B

Volumn 118, Issue 7, 2014, Pages 1813-1824

  Heinzelmann, Germano ^a   Chen, Po Chia ^b   Kuyucak, Serdar ^a  

^a UNIVERSITY OF SYDNEY   (Australia)

^b UNIVERSITY OF GÖTTINGEN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY;

ACCURATE CALCULATIONS; BINDING FREE ENERGY; CONVERGENCE PROBLEMS; EXPERIMENTAL VALUES; FREE ENERGY PERTURBATION; RATIONAL DRUG DESIGNS; SYNAPTIC TRANSMISSION; TRANSLATIONAL ENTROPIES;

LIGANDS;

6 CYANO 7 NITRO 2,3 QUINOXALINEDIONE; 6,7 DINITRO 2,3 QUINOXALINEDIONE; ALPHA AMINO 3 HYDROXY 5 METHYL 4 ISOXAZOLEPROPIONIC ACID; AMINO ACID RECEPTOR BLOCKING AGENT; AMINO ACID RECEPTOR STIMULATING AGENT; ARACHIDONIC ACID DERIVATIVE; ARACHIDONYLCYCLOPROPYLAMIDE; GLUTAMIC ACID; IONOTROPIC RECEPTOR; QUINOXALINE DERIVATIVE;

ALGORITHM; ARTICLE; BINDING SITE; CHEMISTRY; ENTROPY; MOLECULAR DYNAMICS; PROTEIN BINDING; PROTEIN CONFORMATION; ROTATION; STATIC ELECTRICITY; THERMODYNAMICS;

6-CYANO-7-NITROQUINOXALINE-2,3-DIONE; ALGORITHMS; ALPHA-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID; ARACHIDONIC ACIDS; BINDING SITES; ENTROPY; EXCITATORY AMINO ACID AGONISTS; EXCITATORY AMINO ACID ANTAGONISTS; GLUTAMIC ACID; MOLECULAR DYNAMICS SIMULATION; PROTEIN BINDING; PROTEIN CONFORMATION; QUINOXALINES; RECEPTORS, IONOTROPIC GLUTAMATE; ROTATION; STATIC ELECTRICITY; THERMODYNAMICS;

EID: 84894549950     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp412195m     Document Type: Article

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