Continuum and discrete calculation of fractional contributions to solvation free energy.
Approaches to compute fractional contributions to the solvation free energy are developed in the context of continuum self consistent reaction field calculations (both classical and quantum mechanical), as well as in the framework of discrete molecular dynamics simulations. It is found that for a series of typical pharmacological drugs there is a good agreement between the different fractional descriptions. Algorithms reported here can be easily applied as molecular descriptors in the context of quantitative structure-activity relationships.
Morreale
Antonio
A
Institut de Recerca Biomèdica, Parc Científic de Barcelona, Josep Samitier 1-5, Barcelona 08028, Spain.
Gelpí
Josep Lluis
JL
Luque
F Javier
FJ
Orozco
Modesto
M
D000465:Algorithms; D019295:Computational Biology / Q000379:methods; D003198:Computer Simulation; D004735:Energy Transfer; D008956:Models, Chemical; D015394:Molecular Structure; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D013329:Structure-Activity Relationship; D013816:Thermodynamics
D004364:Pharmaceutical Preparations