Self-assembled Structure of Amphiphiles by Coarse-grained Molecular Model

The internal structure of self-assembled peptide amphiphiles nanofibers{

The self-assembly of peptide amphiphiles (PAs) into nanofibers and their bioactivity as well as physical properties have been investigated by our laboratory over the past few years. We report here on the use of transmission infrared spectroscopy (IR) and polarization modulation-infrared reflection-absorption spectroscopy (PM-IRRAS) to characterize the internal structure of the nanofibers. Depos...

Coarse-grained lattice model for molecular recognition.

We present a simple model which allows us to investigate the equilibrium aspects of molecular recognition between rigid biomolecules on a generic level. Using a two-stage approach, which consists of a design and a testing step, the role of cooperativity and of varying bond strength in molecular recognition is investigated. Cooperativity is found to enhance selectivity. In complexes which requir...

Coarse Grained Molecular Kinetics

The dynamic behavior of molecules can often be described by Markov processes. From computational molecular simulations one can derive transition rates or transition probabilities between subsets of the discretized conformational space. On the basis of this dynamic information, the spatial subsets are combined into a small number of so-called metastable molecular conformations. This is done by c...

Coarse Grained Molecular Dynamics

Inhibition of Copper Corrosion by self Assembled Amphiphiles

The advantage of nanolayers that can replace the traditional inhibitors of solids is the significant decrease in chemicals. The consequence is a lower environmental pollution. On a copper surface, special hydroxamic acid amphiphiles (CnH2n+1CONHOH, n = 9–17) were used in self-assembled molecular layers (SAM). The impact of time in SAM formation as well as the carbon chain length in the amphiphi...