Free energy for the permeation of Na+ and CI- ions and their Ion-pair through a zwitterionic dimyristoyl phosphatidylcholine lipid bilayer by umbrella integration with harmonic fourier beads

Journal of the American Chemical Society

Volumn 131, Issue 5, 2009, Pages 1706-1716

  Khavrutskii, Ilja V ^a   Gorfe, Alemayehu A ^b,c   Lu, Benzhuo ^a,d   McCammon, J Andrew ^a,b  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b San Diego   (United States)

^c UNIVERSITY OF TEXAS MEDICAL SCHOOL   (United States)

^d INSTITUTE OF COMPUTATIONAL MATHEMATICS AND SCIENTIFIC ENGINEERING COMPUTING   (China)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; BIOPHYSICS; ENERGY BARRIERS; FREE ENERGY; LIPID BILAYERS; MOLECULAR DYNAMICS; QUENCHING;

ANISOTROPIC MEDIA; ATOMIC LEVELS; ATOMISTIC MOLECULAR DYNAMICS SIMULATIONS; BI-LAYER; BINDING FREE ENERGY; COMPUTATIONAL METHODOLOGY; DIMYRISTOYLPHOSPHATIDYLCHOLINE; ELECTROSTATIC MODELS; EXPERIMENTAL DATA; FOURIER; HYDROPHILIC IONS; ION BINDING; ION PAIRS; ION PERMEATION; ION-PAIRING; OPPOSITE CHARGE; OSMOTIC PRESSURE; PERMEATION BARRIERS; PHILICITY; POTENTIALS OF MEAN FORCES; THERMODYNAMIC CYCLE;

IONS;

CHLORIDE ION; DIMYRISTOYLPHOSPHATIDYLCHOLINE; LIPID; SODIUM ION; ANION; LIPID BILAYER; MONOVALENT CATION; SODIUM CHLORIDE; WATER;

ANISOTROPY; ARTICLE; BILAYER MEMBRANE; CHLORIDE TRANSPORT; ENERGY; FORCE; HYDROPHILICITY; ION TRANSPORT; LIPID BILAYER; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; OSMOTIC PRESSURE; PHOTOCHEMICAL QUENCHING; PREDICTION; SIMULATION; SODIUM TRANSPORT; THERMODYNAMICS; CHEMISTRY; COMPUTER SIMULATION; FOURIER ANALYSIS; PERMEABILITY;

ANIONS; CATIONS, MONOVALENT; COMPUTER SIMULATION; DIMYRISTOYLPHOSPHATIDYLCHOLINE; FOURIER ANALYSIS; LIPID BILAYERS; OSMOTIC PRESSURE; PERMEABILITY; SODIUM CHLORIDE; THERMODYNAMICS; WATER;

EID: 67849105001     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja8081704     Document Type: Article

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