BMOLogo
Publications

LMU München
Fakultät für Physik


Home

General
Research
Funding
Members
Publications
  All Publications
  PhD Theses
  Master Theses
  Search
  i Search
Lectures/Seminars
Conferences
Vacancies
Search

Internal




Impressum
(c) 2002 BMO

"Continuum description of solvent dielectrics in molecular-dynamics simulations of proteins"
B. Egwolf and P. Tavan
J. Chem. Phys. 118: 2039-2056 (2003)


Abstract:
We present a continuum approach for efficient and accurate calculation of reaction field forces and energies in classical molecular dynamics (MD) simulations of proteins in water. The derivation proceeds in two steps. First, we reformulate the electrostatics of an arbitrarily shaped molecular system, which contains partially charged atoms and is embedded in a dielectric continuum representing the water. A so-called fuzzy partition is used to exactly decompose the system into partial atomic volumes. The reaction field is expressed by means of dipole densities localized at the atoms. Since these densities cannot be calculated analytically for general systems, we introduce and carefully analyze a set of approximations in a second step. These approximations allow us to represent the dipole densities by simple dipoles localized at the atoms. We derive a system of linear equations for these dipoles, which can be solved numerically by iteration. After determining the two free parameters of our approximate method we check its quality by comparisons (i) with an analytical solution, which is available for a perfectly spherical system, (ii) with forces obtained from a MD simulation of a soluble protein in water, and (iii) with reaction field energies of small molecules calculated by a finite difference method.

BMO authors (in alphabetic order):
Bernhard Egwolf
Paul Tavan

Assoziierte Projekte:
Long-range electrostatics in molecular dynamics simulations


mailto: webmaster
Letzte Änderung: 2016-09-14 13:34