Peter, Christine

Weiterer Name

Suchergebnisse Publikationen

Gerade angezeigt 1 - 2 von 2
Vorschaubild nicht verfügbar

In Silico Approaches to Design and Characterize Peptide-based Nanostructures

2019, Globisch, Christoph, Isele, Marc, Peter, Christine, Jain, Alok

Molecular dynamics (MD) simulations can show structural and dynamic details on an atomistic level in a native-like environment. Conventional atomistic MD simulations have been successfully applied to many problems, however, they often do not cover the necessary timescales to sufficiently explore conformational phase and reach convergence. In this study, we discuss two examples where we have employed atomistic simulations followed by either Hamiltonian replica exchange molecular dynamics (H-REMD) or coarse-grained (CG) simulations to identify the intrinsic details of nanostructure formation processes and the influence of various factors on them. We demonstrate that combining computational approaches or resolution levels is very useful to overcome the limitations of a single method, like pure atomistic simulations, while still keeping its advantages. However, it is very important to carefully select suitable methods, parameters and approaches to get meaningful results with sufficient accuracy.

Vorschaubild nicht verfügbar

Phase Behavior of n-Alkyl-substituted Polysilanes

2003-09-26, Mueller, Christian, Peter, Christine, Frey1, Holger, Schmidt, Claudia

Polysilanes are high-molecular-weight polymers with a pure silicon chain as backbone and organic side chains. The σ-conjugation of the silicon backbone leads to interesting properties, such as strong UV absorption and photoconductivity. Poly(di-n-alkylsilanes) with n-alkyl side chains longer than ethyl form mesophases, in which the polymers are hexagonally packed in two dimensions but have highly flexible backbones. Such condis (conformationally disordered) crystals, characterized by a dynamic exchange between different conformations, are also known for other polymers, for example, polysiloxanes and polyphosphazenes. A clear proof of the backbone mobility in these mesophases is provided by solid-state NMR spectroscopy.