FACTS: Fast analytical continuum treatment of solvation

An efficient method for calculating the free energy of solvation of a (macro)molecule embedded in a continuum solvent is presented. It is based on the fully analytical evaluation of the volume and spatial symmetry of the solvent that is displaced from around a solute atom by its neighboring atoms. T...

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Veröffentlicht in:	Journal of computational chemistry 2008-04, Vol.29 (5), p.701-715
Hauptverfasser:	Haberthür, Urs, Caflisch, Amedeo
Format:	Artikel
Sprache:	eng
Schlagworte:	CHARMM Chemical reactions Computer Simulation continuum dielectric generalized Born model implicit solvent Macromolecular Substances - chemistry Models, Chemical molecular dynamics simulations Molecules Peptides Peptides - chemistry Protein Conformation Proteins Proteins - chemistry Reproducibility of Results Simulation Solubility Solvents Solvents - chemistry Static Electricity Surface Properties Thermodynamics
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