Ion permeation in the nanc porin from escherichia coli: Free energy calculations along pathways identified by coarse-grain simulations

Journal of Physical Chemistry B

Volumn 117, Issue 43, 2013, Pages 13534-13542

  Dreyer, Jens ^a   Strodel, Paul ^a   Ippoliti, Emiliano ^a   Finnerty, Justin ^a   Eisenberg, Bob ^b   Carloni, Paolo ^a,c  

^a German Research School for Simulation Sciences ^*  (Germany)

^b RUSH UNIVERSITY MEDICAL CENTER   (United States)

^c FORSCHUNGSZENTRUM JÜLICH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BACTERIAL PROTEIN; FIRST HYDRATION SHELL; FREE ENERGY SIMULATIONS; FREE-ENERGY CALCULATIONS; REACTION COORDINATES; SAMPLING-BASED; SPECIFIC BINDING; X-RAY STRUCTURE;

BIOPHYSICS; ESCHERICHIA COLI; FREE ENERGY; IONS; MONTE CARLO METHODS;

PROTEINS;

ESCHERICHIA COLI PROTEIN; ION; NANC PROTEIN, E COLI; OUTER MEMBRANE PROTEIN; PORIN;

ARTICLE; CHEMISTRY; ESCHERICHIA COLI; MOLECULAR DYNAMICS; MONTE CARLO METHOD; THERMODYNAMICS;

BACTERIAL OUTER MEMBRANE PROTEINS; ESCHERICHIA COLI; ESCHERICHIA COLI PROTEINS; IONS; MOLECULAR DYNAMICS SIMULATION; MONTE CARLO METHOD; PORINS; THERMODYNAMICS;

EID: 84887028413     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp4081838     Document Type: Article

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