Free-energy analysis of water affinity in polymer studied by atomistic molecular simulation combined with the theory of solutions in the energy representation

Journal of Chemical Physics

Volumn 137, Issue 23, 2012, Pages

  Kawakami, Tomonori ^a   Shigemoto, Isamu ^a   Matubayasi, Nobuyuki ^b,c  

^a TORAY INDUSTRIES INC   (Japan)

^b KYOTO UNIVERSITY   (Japan)

^c JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMISTIC MOLECULAR DYNAMICS; BINDING FREE ENERGY; COMPUTATIONAL APPROACH; ENERGY REPRESENTATIONS; FRAGMENT SIZES; INTERACTION ENERGIES; MD SIMULATION; MEAN ABSOLUTE DEVIATIONS; MOLECULAR SIMULATIONS; POLYMER MATERIALS; POLYMER STRUCTURE; SAMPLING EFFICIENCY; SINGLE POLYMERS; SMALL MOLECULES; SOLUTE MOLECULES; STATISTICAL ERRORS; WATER AFFINITY;

BINDING ENERGY; ENERGY MANAGEMENT; FREE ENERGY; MOLECULAR DYNAMICS; MOLECULES;

POLYMERS;

EID: 84871950169     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4770334     Document Type: Article

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