Biomolecules in a structured solvent [Elektronische Ressource] : a novel formulation of nonlocal electrostatics and its numerical solution / vorgelegt von Andreas Hildebrandt

Biomolecules in a structured solventA novel formulation of nonlocal electrostatics and its numericalsolutionDissertation zur Erlangung des Grades des Doktors der Naturwissenschaften derNaturwissenschaftlich–Technischen Fakultaten der Universitat des Saarlandesvorgelegt vonDipl. Inform. Andreas HildebrandtSaarbruck en im Februar 2005Tag des Kolloquiums 27.04.2005Dekan Professor Dr. Jorg EschmeierMitglieder des Prufungsausschusses Professor Dr. Thomas Lengauer (Vorsitzender)Professor Dr. Hans-Peter LenhofProfessor Dr. Volkhard HelmsProfessor Dr. Oliver KohlbacherDr. Dirk NeumannAbstractThe accurate modeling of the dielectric properties of water is crucial for many applications in physics,computational chemistry, and molecular biology. In principle this becomes possible in the frameworkof nonlocal electrostatics, but since the complexity of the underlying equations seemed overwhelming,the approach was considered unfeasible for biomolecular purposes. In this work, we propose a novelformulation of nonlocal electrostatics which for the rst time allows for numerical solutions for thenontrivial molecular geometries arising in the applications mentioned before. The approach is illus-trated by its application to simple geometries, and its usefulness for the computation of solvationfree energies is demonstrated for the case of monoatomic ions.