Identification of active sites of biomolecules II: Saccharide and transition metal ion in aqueous solution

Journal of Physical Chemistry A

Volumn 113, Issue 11, 2009, Pages 2491-2499

  Coskuner, Orkid ^a,b   Bergeron, Denis E ^a   Rincon, Luis ^a,c   Hudgens, Jeffrey W ^d   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)

^d NONE

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MOLECULAR DYNAMICS SIMULATIONS; AB-INITIO ELECTRONIC STRUCTURE CALCULATIONS; ACTIVE SITES; AQUEOUS SOLUTIONS; BIOCHEMICAL SYNTHESIS; CAR-PARRINELLO MOLECULAR DYNAMICS SIMULATIONS; CLASSICAL MOLECULAR DYNAMICS; COORDINATION CHEMISTRIES; COORDINATION MECHANISMS; ELECTROSPRAY IONIZATION MASS SPECTROMETRIES; FIRST PRINCIPLES; HYDROXYL GROUPS; INTEGRATED APPROACHES; INTERMOLECULAR HYDROGEN BONDINGS; LIGAND INTERACTIONS; MOLECULAR DYNAMICS SIMULATIONS; OPTIMAL COORDINATIONS; PARTIAL CHARGES; SPECTROMETRIC MEASUREMENTS; TRANSITION-METAL IONS; WATER MOLECULES;

BIOMOLECULES; CHEMICAL REACTIVITY; DRUG INTERACTIONS; ELECTRONIC STRUCTURE; ELECTROSPRAY IONIZATION; HIGH PERFORMANCE LIQUID CHROMATOGRAPHY; HYDROGEN; HYDROGEN BONDS; LIGANDS; MASS SPECTROMETERS; MASS SPECTROMETRY; METAL IONS; MOLECULAR DYNAMICS; SYNTHESIS (CHEMICAL); TRANSITION METAL COMPOUNDS; TRANSITION METALS;

DYNAMICS;

ION; IRON; METHYL MANNOSIDE; MONOSACCHARIDE; TRANSITION ELEMENT;

ARTICLE; CHEMISTRY; ENZYME ACTIVE SITE; SOLUTION AND SOLUBILITY;

CATALYTIC DOMAIN; IONS; IRON; METHYLMANNOSIDES; MONOSACCHARIDES; SOLUTIONS; TRANSITION ELEMENTS;

EID: 64349087463     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp805747f     Document Type: Article

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