Laboratoire Charles Coulomb UMR 5221 CNRS/UM2 (L2C)


Accueil > La Recherche > Axes & Equipes > Nanostructures & Spectroscopies > Equipe : Nanomatériaux > Thème : Nanomatériaux fonctionnels

Towards simulations of biological systems

par Sébastien LAYSSAC - publié le

The quality of the results of computer simulations of any real system depends on the quality of force fields of the theoretical model. This becomes critically important when modeling large systems of flexible molecules, such as polymers and biomolecules (especially proteins or lipids). In such systems, correlations between internal and external degrees of freedom determine the local conformational stability of molecules (i.e. folding). Conversely, the same correlations affect intermolecular correlated processes (e.g. phase transitions). Being able to correctly account for the energy and ordering of conformations is essential if force field methods are to be considered as predictive.

Mice amelogenin : secondary structure - © L2C

Recent publication : Langmuir24, 2008, pp.12392-12397