Inclusion complexes of β-cyclodextrine with organic ligands: Molecular dynamics simulation of the thermodynamic stability in gas phase and in water solution

Molecular Simulation

Volumn 39, Issue 6, 2013, Pages 442-452

  Odinokov, A V ^a   Titov, S V ^b   Tikhomirov, V A ^a   Basilevsky, M V ^a   Alfimov, M V ^a  

^a PHOTOCHEMISTRY CENTER   (Russian Federation)

^b KARPOV INSTITUTE OF PHYSICAL CHEMISTRY   (Russian Federation)

Author keywords

binding affinity; cyclodextrine; inclusion complexes; molecular dynamics

Indexed keywords

BINDING AFFINITIES; BINDING FREE ENERGY; CYCLODEXTRINES; EQUILIBRIUM BINDING CONSTANT; EXPERIMENTAL DATUM; INCLUSION COMPLEX; MOLECULAR DYNAMICS SIMULATIONS; THERMODYNAMIC INTEGRATION;

BINDING ENERGY; EQUILIBRIUM CONSTANTS; GASES; MOLECULAR DYNAMICS;

LIGANDS;

EID: 84876282674     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927022.2012.740636     Document Type: Article

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