Molecular simulation of the hydration Gibbs energy of barbiturates

Fluid Phase Equilibria

Volumn 289, Issue 2, 2010, Pages 148-155

  Garrido, Nuno M ^a,b   Jorge, Miguel ^a   Queimada, António J ^a   Economou, Ioannis G ^b,c   Macedo, Eugénia A ^a  

^a UNIVERSITY OF PORTO   (Portugal)

^b Institute of Physical Chemistry   (Greece)

^c KHALIFA UNIVERSITY   (United Arab Emirates)

Author keywords

Barbiturates; Free energy calculations; Hydration Gibbs energy; Molecular modeling; Thermodynamic integration

Indexed keywords

ELECTROSTATICS; FREE ENERGY; GIBBS FREE ENERGY; HYDROGEN BONDS; MOLECULAR DYNAMICS; MOLECULAR MODELING; MOLECULAR STRUCTURE; REACTION KINETICS;

BARBITURATES; ELECTROSTATIC CONTRIBUTIONS; FREE-ENERGY CALCULATIONS; HYDRATION GIBBS ENERGY; INTRAMOLECULAR INTERACTIONS; MOLECULAR DYNAMICS CALCULATION; PARTICLE MESH EWALD METHODS; THERMODYNAMIC INTEGRATION;

HYDRATION;

EID: 74149092973     PISSN: 03783812     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.fluid.2009.11.022     Document Type: Article

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