Department home Homepage Institute Disclaimer Site Map Research Projects Gallery Publications Staff Jobs PhD programs Teaching & Conferences Downloads Contact Force Probe Molecular Dynamics     / home / Research Projects / Force Probe MD / The mechanical properties of icosahedral viral shells The mechanical properties of viral shells are crucial for viral assembly and infection. To study their distribution and heterogeneity on the viral surface, we have carried out atomistic force-probe molecular dynamics simulations of the complete shell of Southern Bean ... [more] Simulation of Atomic Force Microscope Rupture Experiments The force required to rupture the streptavidin-biotin complex has been calculated by computer simulations. The computed force agrees well with that obtained by recent single molecule atomic force microscope experiments. The simulations suggest a multiple-pathway rupture ... [more] Unbinding Simulations of the AN02-Antibody-DNP-Hapten Complex The unbinding of the AN02-antibody-(dinitrophenyl [DNP]-hapten) complex was studied by molecular dynamics (MD) simulations. In particular, we focused at the antigen binding Fab-fragment of the AN02-antibody, where the spin-labeled DNP-hapten is bound to. [more] Tension induced titin kinase activation Activation of the titin kinase, the catalytic domain of the muscle protein titin, requires major conformational rearrangements resulting in the exposure of its phosphorylation site. It can be assumed but has not yet been shown that the requisite structural change is ... [more] Ligand Release Pathways and Discrimination in Bombyx mori Pheromone Binding Protein The olfactory system of insects is one of the best biosensors known. It is both extraordinarily selective and sensitive to the female sex pheromone bombykol. To reach the pheromone receptor at the neuronal membrane the hydrophobic bombykol needs to be tranferred through ... [more] Molecular dynamics simulations of the F1-ATPase The F1-ATPase is an electro-mechanical-biochemical energy transformer, driven by a trans membrane proton gradient that transforms electro-mechanical energy into chemical energy (ATP). The subject of current research is how the F1-ATPase transmits and accumulates ... [more] Modelling of the Phi 29 Head/Tail Connector Bacteriophage Φ 29 infects the bacterium B. subtilis. During infection the newly synthesized DNA has to be translocated into an empty viral capsid. For this purpose the virus produces a packaging machine, consisting of a terminase enzyme and a head-tail connector. This ... [more] Elasticity of Secondary Structure Elements Unfolding and elastic properties of peptide secondary structure elements play an important role in many biological macromolecules. In the muscle protein myosin, e.g., an alpha-helix acts as a lever and induces the power stroke. Single molecule experiments allow to probe ... [more] © 2012, Max Planck Institute for Biophysical Chemistry, Göttingen