Hydration free energies calculated using the AMBER ff03 charge model for natural and unnatural amino acids and multiple water models

Computers and Chemical Engineering

Volumn 71, Issue , 2014, Pages 745-752

  Khoury, George A ^a   Bhatia, Nikita ^a   Floudas, Christodoulos A ^a  

^a Princeton University   (United States)

Author keywords

AMBER ff03; Hydration free energies; Solvation; Thermodynamic integration; Unnatural amino acids; Water

Indexed keywords

AMBER; CHAINS; FREE ENERGY; HYDRATION; SOLVATION; WATER;

ACCURACY LEVEL; AMBER FF03; EXPLICIT WATER; HYDRATION FREE ENERGIES; MODIFIED AMINO ACIDS; NATURAL AMINO ACIDS; THERMODYNAMIC INTEGRATION; UNNATURAL AMINO ACIDS;

AMINO ACIDS;

EID: 84914148120     PISSN: 00981354     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.compchemeng.2014.07.017     Document Type: Article

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