Computational simulation study on the anion recognition properties of functionalized tetraphenyl porphyrins

Journal of Molecular Modeling

Volumn 21, Issue 6, 2015, Pages

  Xie, Ju ^a   Chen, Xuesong ^a   Huang, Zhiling ^a   Zuo, Tongfei ^a  

^a YANGZHOU UNIVERSITY   (China)

Author keywords

Anion recognition; Molecular dynamics simulation; Porphyrin derivative; Quantum chemical calculation

Indexed keywords

ANION; COORDINATION COMPOUND; PORPHYRIN DERIVATIVE; TETRA (2 FORMAMIDO)PHENYL PORPHYRIN; UNCLASSIFIED DRUG; ZINC DERIVATIVE; ZINC ION; PORPHYRIN;

ARTICLE; BINDING AFFINITY; CHEMICAL STRUCTURE; COMPLEX FORMATION; DENSITY FUNCTIONAL THEORY; ENTHALPY; ENTROPY; HYDROGEN BOND; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; MOLECULAR RECOGNITION; MOLECULAR STABILITY; PRIORITY JOURNAL; QUANTUM MECHANICS; SIMULATION; STATIC ELECTRICITY; THERMODYNAMICS; CHEMISTRY; MOLECULAR DOCKING;

ANIONS; MODELS, MOLECULAR; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION; MOLECULAR STRUCTURE; PORPHYRINS;

EID: 84938088277     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-015-2688-z     Document Type: Article

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