A simulation strategy for the atomistic modeling of flexible molecules covalently tethered to rigid surfaces: Application to peptides

Journal of Computational Chemistry

Volumn 32, Issue 4, 2011, Pages 607-619

  Curcó, David ^a   Zanuy, David ^b   Nussinov, Ruth ^c,d   Alemán, Carlos ^b  

^a UNIVERSITY OF BARCELONA   (Spain)

^b UNIVERSITAT POLITÈCNICA DE CATALUNYA   (Spain)

^c SAIC FREDERICK INC   (United States)

^d TEL AVIV UNIVERSITY   (Israel)

Author keywords

monolayer; peptide; sampling; simulation; surface

Indexed keywords

ALKYL THIOLS; ALKYL-THIOL MONOLAYERS; AQUEOUS SOLUTIONS; ATOMISTIC LEVELS; ATOMISTIC MODELING; BIOACTIVE CONFORMATION; COMPUTATIONAL STRATEGY; CONFORMATIONAL SPACE; FLEXIBLE MOLECULES; INERT SURFACES; INTERMOLECULAR INTERACTIONS; IONS DISTRIBUTION; MIXED MONOLAYERS; MOLECULAR DENSITY; PLASMA PROTEIN; RELAXATION PROCEDURES; RIGID SURFACES; SIMULATION; SIMULATION BOXES; SIMULATION STRATEGIES; SOLVENT MOLECULES;

ALKYLATION; BINARY MIXTURES; ELECTRON ENERGY LEVELS; MOLECULES; MONOLAYERS; PEPTIDES; SEGREGATION (METALLOGRAPHY);

CONFORMATIONS;

CYSTEINYL ARGINYL GLUTAMYL LYSYL ALANYL; CYSTEINYL-ARGINYL-GLUTAMYL-LYSYL-ALANYL; ION; OLIGOPEPTIDE; THIOL DERIVATIVE;

ADSORPTION; ALGORITHM; ARTICLE; CHEMISTRY; MOLECULAR DYNAMICS; SURFACE PROPERTY;

ADSORPTION; ALGORITHMS; IONS; MOLECULAR DYNAMICS SIMULATION; OLIGOPEPTIDES; SULFHYDRYL COMPOUNDS; SURFACE PROPERTIES;

EID: 78651426173     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21647     Document Type: Article

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