Force field independent metal parameters using a nonbonded dummy model

Journal of Physical Chemistry B

Volumn 118, Issue 16, 2014, Pages 4351-4362

  Duarte, Fernanda ^a   Bauer, Paul ^a   Barrozo, Alexandre ^a   Amrein, Beat Anton ^a   Purg, Miha ^a   Åqvist, Johan ^a   Kamerlin, Shina Caroline Lynn ^a  

^a UPPSALA UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

ENZYMES; ESCHERICHIA COLI; METAL IONS;

CLASSICAL APPROACH; CONSISTENT PERFORMANCE; ELECTROSTATIC EFFECT; MOLECULAR SIMULATIONS; NONBONDED INTERACTION; OCTAHEDRALLY COORDINATED; SOLVATION FREE ENERGIES; TRANSITION-METAL CENTERS;

TRANSITION METALS;

CATION; ESCHERICHIA COLI PROTEIN; GLO1 PROTEIN, HUMAN; LACTOYLGLUTATHIONE LYASE; METAL; WATER;

CHEMICAL MODEL; CHEMISTRY; ENZYME ACTIVE SITE; ESCHERICHIA COLI; HUMAN; MOLECULAR DYNAMICS; STATIC ELECTRICITY;

CATALYTIC DOMAIN; CATIONS; ESCHERICHIA COLI; ESCHERICHIA COLI PROTEINS; HUMANS; LACTOYLGLUTATHIONE LYASE; METALS; MODELS, CHEMICAL; MOLECULAR DYNAMICS SIMULATION; STATIC ELECTRICITY; WATER;

EID: 84899478992     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp501737x     Document Type: Article

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