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Volumn 132, Issue 12, 2010, Pages

Assessing the thermodynamic signatures of hydrophobic hydration for several common water models

Author keywords

[No Author keywords available]

Indexed keywords

EQUATION OF STATE; FOUR-POINT; HEAT CAPACITIES; HYDRATION THERMODYNAMICS; HYDROPHOBIC HYDRATION; LIQUID DENSITY; LIQUID WATER; METHANE SOLUBILITY; WATER MODELS;

EID: 77950386243     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3366718     Document Type: Article
Times cited : (68)

References (39)
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    • The notation n -point water model indicates the number of sites explicitly included to model water-water interactions. Each model has a single Lennard-Jones site center on the water oxygen. The three-point models place electrostatic charges on the water oxygen and hydrogen sites. The four-point models place positive charges on the water hydrogens and a negative charge point along the dipole, slightly ahead of the water oxygen. The five-point models place positive charges on the water hydrogens and negative charges on the lone pair sites.
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    • Despite difficulties associated with Berendsen's weak coupling algorithm for controlling the temperature and pressure, we do not observe chemical potential differences if Andersen's thermostat is used at fixed density. We were unable to test alternate pressure control algorithms since only Berendsen's barostat has been implemented in AMBER.
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.