Self-assembling systems play a significant role in physiological functions and have therefore
attracted tremendous attention due to their great potential for applications in energy …

Surfaces and interfaces are ubiquitous in nature and are involved in many biological
processes. Due to this, natural organisms have evolved a number of methods to control …

Understanding the structure of proteins at surfaces is key in fields such as biomaterials
research, biosensor design, membrane biophysics, and drug design. A particularly important …

Scientific understanding of the molecular structure and adsorption of polymers at oil–water
liquid interfaces is very limited. In this study the adsorption free energy at the oil (CCl4) …

Historically, the protein folding problem has mainly been associated with understanding the
relationship between amino acid sequence and structure. However, it is known that both the …

United-atomic molecular dynamics simulation was performed to probe the shape and
structure evolution of the preassembled cylindrical cetyltrimethylammonium bromide (CTAB) …

Soluble expression of de novo-designed proteins in Escherichia coli (E. coli) remains
empirical. For given experimental conditions expression success is determined in part by …

Coarse grained (CG) models are widely used in studying peptide self-assembly and
nanostructure formation. One of the recurrent challenges in CG modeling is the problem of …

Molecular dynamics simulations in conjunction with the Martini coarse-grained model have
been used to investigate the (nonequilibrium) behavior of helical 22-residue poly (γ-benzyl-l …

The self-assembly of biomolecules such as proteins and peptides can be controlled by
adjusting molecule-molecule and molecule-material interactions. In this work, we summarize …