Variational Implicit Solvation with Solute Molecular Mechanics : From Diffuse-Interface to Sharp-Interface Models
Central in a variational implicit-solvent description of biomolecular solvation is an effective free-energy functional of the solute atomic positions and the solute-solvent interface (i.e., the dielectric boundary). The free-energy functional couples together the solute molecular mechanical interact...
| Publié dans: | SIAM journal on applied mathematics. - 1979. - 73(2013), 1 vom: 01., Seite 1-23 |
|---|---|
| Auteur principal: | |
| Autres auteurs: | |
| Format: | Article |
| Langue: | English |
| Publié: |
2013
|
| Accès à la collection: | SIAM journal on applied mathematics |
| Sujets: | Journal Article diffuse interface electrostatics implicit solvent motion by mean curvature sharp interface solute molecular mechanics solvation surface energy van der Waals interaction |