Continuum and discrete calculation of fractional contributions to solvation free energy.
|Title||Continuum and discrete calculation of fractional contributions to solvation free energy.|
|Publication Type||Journal Article|
|Year of Publication||2003|
|Authors||Morreale, Antonio, Gelpí Josep-Lluis, F Luque Javier, and Orozco Modesto|
|Journal||J Comput Chem|
|Date Published||2003 Oct|
|Keywords||Algorithms, Chemical, Computational Biology, Computer Simulation, Energy Transfer, Models, Molecular Structure, Pharmaceutical Preparations, Structure-Activity Relationship, Thermodynamics|
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.