Comparison of molecular dynamics simulation methods for amyloid β1-42 monomers containing d-aspartic acid residues for predicting retention times in chromatography

Journal of Chromatography B: Analytical Technologies in the Biomedical and Life Sciences

Volumn 879, Issue 29, 2011, Pages 3337-3343

  Oda, Akifumi ^a,b   Kobayashi, Kana ^a   Takahashi, Ohgi ^a  

^a TOHOKU PHARMACEUTICAL UNIVERSITY   (Japan)

^b OSAKA UNIVERSITY   (Japan)

Author keywords

Amyloid ; Aspartic acid; Implicit solvent; Molecular dynamics; Secondary structure

Indexed keywords

ACID RESIDUES; ASPARTIC ACIDS; COMPUTATIONAL INVESTIGATION; COMPUTATIONAL RESULTS; EXPERIMENTAL DATA; GENERALIZED BORN; IMPLICIT SOLVENTS; MOLECULAR DYNAMICS SIMULATIONS; PREDICTION OF RETENTION TIME; REPLICA EXCHANGE MOLECULAR DYNAMICS; REPLICA-EXCHANGE MOLECULAR DYNAMICS SIMULATIONS; RETENTION TIME; SECONDARY STRUCTURES; SHEET STRUCTURE; SIMULATION METHODS; SOLVENT MODEL; STEREOINVERSION; WILD TYPES;

AMINO ACIDS; COMPUTER SIMULATION; DYNAMICS; GLYCOPROTEINS; PEPTIDES; SOLVENTS;

MOLECULAR DYNAMICS;

AMYLOID BETA PROTEIN[1-42]; DEXTRO ASPARTIC ACID;

ALGORITHM; ARTICLE; BETA SHEET; CHROMATOGRAPHY; COMPARATIVE STUDY; MATHEMATICAL ANALYSIS; MOLECULAR DYNAMICS; PREDICTION; PRIORITY JOURNAL; PROTEIN STRUCTURE; SIMULATION;

ALGORITHMS; AMYLOID BETA-PEPTIDES; CHROMATOGRAPHY, HIGH PRESSURE LIQUID; CHROMATOGRAPHY, REVERSE-PHASE; D-ASPARTIC ACID; HUMANS; MOLECULAR DYNAMICS SIMULATION; PEPTIDE FRAGMENTS; PROTEIN STRUCTURE, SECONDARY; SOLVENTS;

EID: 82555172375     PISSN: 15700232     EISSN: 1873376X     Source Type: Journal    
DOI: 10.1016/j.jchromb.2011.08.011     Document Type: Article

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