High-throughput prediction of the hydration free energies of small molecules from a classical density functional theory

Journal of Physical Chemistry Letters

Volumn 4, Issue 21, 2013, Pages 3687-3691

  Liu, Yu ^a   Fu, Jia ^a   Wu, Jianzhong ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

density functional theory; hydration; molecular screening; solution thermodynamics; solvation free energy

Indexed keywords

COMPUTATIONAL TOOLS; HYDRATION FREE ENERGIES; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR FLEXIBILITY; ORDERS OF MAGNITUDE; SOLUTION THERMODYNAMICS; SOLVATION FREE ENERGIES; THEORETICAL PERFORMANCE;

COMPUTER SIMULATION; DENSITY FUNCTIONAL THEORY; HYDRATION; MOLECULAR DYNAMICS; MOLECULES; SOLVATION; THERMODYNAMICS;

FREE ENERGY;

EID: 84887735308     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz401787p     Document Type: Article

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