Identification of active sites of biomolecules. 1. Methyl-α- mannopyranoside and FeIII

Journal of Physical Chemistry A

Volumn 112, Issue 13, 2008, Pages 2940-2947

  Coskuner, Orkid ^a,b   Bergeron, Denis E ^a   Rincon, Luis ^a,c   Hudgens, Jeffrey W ^a   Gonzalez, Carlos A ^a  

^a NATIONAL INSTITUTE OF STANDARDS AND TECHNOLOGY   (United States)

^b GEORGE MASON UNIVERSITY   (United States)

^c UNIVERSIDAD DE LOS ANDES   (Venezuela)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVE SITES; CAR PARRINELLO MOLECULAR DYNAMICS (CPMD) SIMULATIONS; REACTIVITY INDICES; SPECTROMETRIC MEASUREMENTS; TRANSITION (JEL CLASSIFICATIONS:E52 ,E41 ,E31);

BIOMOLECULES; CARBOHYDRATES; CHEMICAL REACTIVITY; IRON; METAL IONS; METALS; MOLECULAR BIOLOGY; MOLECULAR DYNAMICS; ORGANIC COMPOUNDS; QUANTUM CHEMISTRY; TRANSITION METALS;

DYNAMICS;

FERRIC ION; GLYCOSIDE; METHYL MANNOSIDE; METHYLMANNOSIDE;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; ENERGY TRANSFER; HYDROGEN BOND;

COMPUTER SIMULATION; ENERGY TRANSFER; FERRIC COMPOUNDS; GLYCOSIDES; HYDROGEN BONDING; METHYLMANNOSIDES; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION;

EID: 44949168837     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp711759q     Document Type: Article

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