Biomolecules in a structured solvent

Andreas Hildebrandt

Biomolecules in a structured solvent
A novel formulation of nonlocal electrostatics and its numerical solution

2005. B5. 212 Seiten. 39,80 Euro
ISBN 3-937231-87-0. RHOMBOS-VERLAG

Abstract
The 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 framework of 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 novel formulation of nonlocal electrostatics which for the first time allows for numerical solutions for the nontrivial molecular geometries arising in the applications mentioned before. The approach is illustrated by its application to simple geometries, and its usefulness for the computation of solvation free energies is demonstrated for the case of monoatomic ions. In order to extend the applicability of nonlocal electrostatics to nontrivial systems like large biomolecules, a boundary element method for its numerical solution is developed and implemented. The resulting solver is then used to predict the free energies of solvation of polyatomic molecules with high accuracy. Finally, the nonlocal electrostatic potential of the protein trypsin is computed and interpreted qualitatively.