Study of Ligand-Protein Interactions by Means of Density Functional Theory and First-Principles Molecular Dynamics

Methods in Molecular Biology

Volumn 305, Issue , 2005, Pages 517-553

  Rovira, Carme ^a  

^a Climate Research Laboratory Parc Cientific de Barcelona   (Spain)

Author keywords

ab initio molecular dynamics; Car Parrinello molecular dynamics; catalases; Density functional theory; molecular dynamics; oxyheme; protein ligand interactions

Indexed keywords

CATALASE; FORMIC ACID; FORMIC ACID DERIVATIVE; LIGAND; MYOGLOBIN; OXYGEN; PROTEIN;

ARTICLE; BINDING SITE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; ELECTROCHEMISTRY; ENZYMOLOGY; HELICOBACTER PYLORI; IN VITRO STUDY; KINETICS; METABOLISM; PROTEIN BINDING; PROTEIN CONFORMATION; THERMODYNAMICS;

BINDING SITES; CATALASE; COMPUTER SIMULATION; ELECTROCHEMISTRY; FORMIC ACIDS; HELICOBACTER PYLORI; KINETICS; LIGANDS; MODELS, CHEMICAL; MODELS, MOLECULAR; MYOGLOBIN; OXYGEN; PROTEIN BINDING; PROTEIN CONFORMATION; PROTEINS; THERMODYNAMICS;

MLCS; MLOWN;

EID: 21344450916     PISSN: 10643745     EISSN: 19406029     Source Type: Book Series    
DOI: 10.1385/1-59259-912-5:517     Document Type: Chapter

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