2012
MAS 2012 Proceeding
Simulation of dilute-solution properties of biological macromolecules with the aid of high-performance computing
Authors: Ricardo Rodríguez Schmidt, Diego Amorós Cerdán, José Hernández Cifre, Guillermo Díaz Baños, José García de la Torre
Abstract
The determination of dilute solution properties of macromolecules (hydrodynamic coefficients, radius of gyration and scattering-related properties, NMR and viscoelastic relaxation, etc) is of interest to characterize their conformation (size and shape) and dynamics in usual working environment (e.g. physiological conditions in case of biomacromolecules). Over the years, the Polymer Group at the University of Murcia has made computational developments intended for the prediction of dilute solution properties of synthetic polymers and biological macromolecules. Most of these developments are of public domain (see our web site http//leonardo.inf.um.es/macromol). In this work, we present some improvements in our methodology aimed to achieve high-performance computing. The strategy is based on using parallelized versions of the LAPACK and similar mathematical libraries, and implementing in-house written codes. We show some results obtained by applying that methodology to some macromolecular models.
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