Assessment of the convergence of molecular dynamics simulations of lipopolysaccharide membranes

Molecular Simulation

Volumn 34, Issue 3, 2008, Pages 295-307

  Soares, T A ^a   Straatsma, T P ^a  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

Area per lipid molecule; Asymmetric bilayer; Lipopolysaccharide structure; Outer membrane; S2 order parameters; Transmembrane potential

Indexed keywords

BACTERIA; BACTERIOLOGY; BIOMOLECULES; BOUNDARY CONDITIONS; BOUNDARY VALUE PROBLEMS; CHEMICAL PROPERTIES; CHEMICAL RESISTANCE; ELECTRIC PROPERTIES; HEALTH; MEMBRANES; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; MOLECULES; MONOMERS; NANOFLUIDICS; PHOSPHOLIPIDS; POLYSACCHARIDES; PROTEINS; QUANTUM CHEMISTRY; STRUCTURAL PROPERTIES;

(I ,J) CONDITIONS; (PL) PROPERTIES; ANTIBIOTIC-RESISTANCE; ATOMISTIC MOLECULAR DYNAMICS SIMULATIONS; ATOMISTIC SIMULATION (AS); CHEMICAL STRUCTURES; CONVERGENCE (MATHEMATICS); DERIVED PROPERTIES; DYNAMICAL PROPERTIES; ELECTRICAL (ELECTRONIC) PROPERTIES; ELECTROSTATIC POTENTIAL (ESP); EXPERIMENTAL DATA; FORCE FIELD (FF); GRAM-NEGATIVE BACTERIA; IN ORDER; INDIVIDUAL (PSS 544-7); INITIAL CONFIGURATION; INTERNAL DYNAMICS; LIPOPOLYSACCHARIDE (LPS); LOW-PERMEABILITY (L-P); MOLECULAR DENSITY; MOLECULAR DYNAMICS SIMULATIONS (MDS); MOLECULAR MODELLING; OUTER MEMBRANE PROTEINS; OUTER MEMBRANES; PERIODIC BOUNDARY CONDITIONS (PBC); PSEUDOMONAS AERUGINOSA (APRIN); TIME SCALING; TIME-SCALES; TRANSMEMBRANE (TM) PROTEINS;

DYNAMICS;

EID: 45849124632     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927020701829880     Document Type: Article

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