Hydrodynamic parameters of hydrated macromolecules: Monte Carlo calculation

Autor: Mikuláš Bánó, J. Marek, M. Stupák
Rok vydání: 2004
Předmět:
Zdroj: Phys. Chem. Chem. Phys.. 6:2358-2363
ISSN: 1463-9084
1463-9076
DOI: 10.1039/b315620f
Popis: A theoretical model for computing the basic hydrodynamic parameters of macromolecules in a water environment is presented. Starting from the 3D structure of the molecule, taking into account the hydration shell, the following parameters are calculated: translation friction coefficient, diffusion coefficient and intrinsic viscosity. The novel Monte Carlo algorithms also work effectively in the case of large molecules. The consumption of CPU time is proportional to Nq, where N is the number of atoms in the molecule and q a coefficient of 1.6–1.7, respectively.
Databáze: OpenAIRE