Explicit solvent molecular dynamics simulations of Aβ peptide interacting with ibuprofen ligands

Journal of Physical Chemistry B

Volumn 116, Issue 43, 2012, Pages 12922-12932

  Lockhart, Christopher ^a   Kim, Seongwon ^a   Klimov, Dmitri K ^a  

^a GEORGE MASON UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALZHEIMER'S DISEASE; AMYLOIDOGENESIS; CLUSTERING TECHNIQUES; CONFORMATIONAL ENSEMBLE; CONTROL SIMULATION; EXPLICIT SOLVENTS; EXPLICIT WATER; FREE ENERGY ANALYSIS; HELIX STRUCTURES; HYDROPHOBIC AMINO ACIDS; HYDROPHOBIC EFFECT; HYDROPHOBIC INTERACTIONS; LIGAND-FREE; NON-STEROIDAL ANTI-INFLAMMATORY DRUGS; POSITIVELY CHARGED; REPLICA EXCHANGE MOLECULAR DYNAMICS; SALT BRIDGES; SIDE-CHAINS;

AMINO ACIDS; CONFORMATIONS; ELECTROSTATICS; ENERGY MANAGEMENT; HYDROPHOBICITY; LIGANDS; MOLECULAR DYNAMICS; MONOMERS; PEPTIDES;

DRUG PRODUCTS;

AMYLOID BETA PROTEIN; AMYLOID BETA PROTEIN[1-40]; IBUPROFEN; LIGAND; PEPTIDE FRAGMENT; SOLVENT;

ARTICLE; CHEMICAL PHENOMENA; CHEMISTRY; HYDROGEN BOND; METABOLISM; MOLECULAR DYNAMICS; PROTEIN BINDING; PROTEIN SECONDARY STRUCTURE;

AMYLOID BETA-PEPTIDES; HYDROGEN BONDING; HYDROPHOBIC AND HYDROPHILIC INTERACTIONS; IBUPROFEN; LIGANDS; MOLECULAR DYNAMICS SIMULATION; PEPTIDE FRAGMENTS; PROTEIN BINDING; PROTEIN STRUCTURE, SECONDARY; SOLVENTS;

EID: 84868258529     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp306208n     Document Type: Article

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