Loading...
Force Field Minimization: Domain Decomposition, Positive Definite Functions, and Wavelets
Schmitt, Eberhard
Schmitt, Eberhard
Citations
Altmetric:
Abstract
In force field calculations the 3D-structure of macromolecules is computed by minimization
of the total internal energy. The large numberof degrees of freedom causes numerical
problems in the optimization procedure evenfor relatively small molecules. The number
of free variables is reduced by a domain decomposition method assembling certain groups
of atoms into configurational structures with considerably less degrees of freedom. To
reduce the amount of computations necessary for a prescribed accuracy, approximations
to the energy function with respect to these variables are constructed using methods from
the theory of splines, wavelets, and positive definite functions.
Description
Date
1995
Journal Title
Journal ISSN
Volume Title
Publisher
GBF Gesellschaft für Biotechnologische Forschung mbH, Braunschweig
Collections
Research Projects
Organizational Units
Journal Issue
Keywords
Citation
Bioinformatics - from nucleic acids and proteins to cell metabolism, 143 - 152