Efficient free energy calculation of water across lipid membranes

Journal of Computational Chemistry

Volumn 29, Issue 12, 2008, Pages 1912-1918

  Shinoda, Keiko ^a,b   Shinoda, Wataru ^a,c   Mikami, Masuhiro ^a,c  

^a NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

^b National Institutes of Natural Sciences   (Japan)

^c JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

Author keywords

Chemical potential; Free energy; Lipid membrane; Molecular dynamics; Water

Indexed keywords

CHEMICAL POTENTIAL; CHEMICALS; FINITE ELEMENT METHOD; FLOW INTERACTIONS; FREE ENERGY; HYDROCARBONS; LIPIDS; MOLECULES; OFFSHORE OIL WELL PRODUCTION; ORGANIC COMPOUNDS;

BI LAYERS; BULK WATER; DENSE REGIONS; DIFFERENCE METHODS; ELECTROSTATIC INTERACTIONS; ENERGY CALCULATIONS; EWALD METHOD; EXCESS CHEMICAL POTENTIAL (ECP); FAST CONVERGENCE; LIPID MEMBRANES; LOW DENSITY; PHOSPHATIDYLCHOLINE (PTDCHO); WATER MOLECULES;

CONVERGENCE OF NUMERICAL METHODS;

1,2 DIPHYTANOYLPHOSPHATIDYLCHOLINE; 1,2-DIPHYTANOYLPHOSPHATIDYLCHOLINE; PHOSPHATIDYLCHOLINE; WATER;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; ELECTRICITY; EVALUATION; LIPID BILAYER; THERMODYNAMICS;

ELECTROSTATICS; LIPID BILAYERS; MODELS, CHEMICAL; PHOSPHATIDYLCHOLINES; THERMODYNAMICS; WATER;

EID: 47549101006     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20956     Document Type: Article

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