Projektnummer

0050271

Zusammenfassung

Many biologically relevant macromolecules carry ionizable side-groups and contain hydrophobic parts. Since the non-polar, hydrohobic elements typically have a very low dielectric constant compared to water, electrostatic (solvation) self-energies and charge-charge interactions have to be evaluated in dielectrically inhomogeneous media. Due to technical reasons, these effects are neglected in all current (bio-)molecular simulations using implicit solvent models. The authors propose applying a new family of electrostatic algorithms to study the conformational properties of charged soft and biolo...