Modeling the charge distribution at metal sites in proteins for molecular dynamics simulations

Journal of Structural Biology

Volumn 157, Issue 3, 2007, Pages 444-453

  Peraro, M Dal ^a   Spiegel, Katrin ^a   Lamoureux, Guillaume ^a   Vivo, Marco De ^a   DeGrado, William F ^a   Klein, Michael L ^a  

^a UNIVERSITY OF PENNSYLVANIA   (United States)

Author keywords

Bader charges (AIM); Charge distribution; Charge transfer; DueFerri four helix bundle; Metal ions; Metal site; Metalloproteins; Mn Catalase; RNase H; Thermolysin

Indexed keywords

ARTICLE; CHEMICAL BOND; MEMBRANE TRANSPORT; MOLECULAR DYNAMICS; MOLECULAR MODEL; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; POLARIZATION; PRIORITY JOURNAL; QUANTUM CHEMISTRY;

BINDING SITES; COMPUTATIONAL BIOLOGY; COMPUTER SIMULATION; METALLOPROTEINS; METALS; MODELS, MOLECULAR; PROTEIN FOLDING;

EID: 33847177326     PISSN: 10478477     EISSN: 10958657     Source Type: Journal    
DOI: 10.1016/j.jsb.2006.10.019     Document Type: Article

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