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Volumn 137, Issue 1, 2012, Pages

Direct calculation of 1-octanol-water partition coefficients from adaptive biasing force molecular dynamics simulations

Author keywords

[No Author keywords available]

Indexed keywords

1-OCTANOL; ADAPTIVE BIASING; BIOACCUMULATION POTENTIAL; DIRECT CALCULATION; DIRECT TRANSFER; KEY PARAMETERS; MOLECULAR DYNAMICS SIMULATIONS; N-ALKANES; PARTITION COEFFICIENT; STATISTICAL UNCERTAINTY; TRACE CONTAMINANTS; UNITED ATOM FORCE FIELD; WATER MODELS; WATER PHASE; WET AND DRY;

EID: 84863705799     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4730040     Document Type: Article
Times cited : (50)

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