Immunosensors are promising alternatives as detection platforms for the current gold
standards methods. Electrochemical immunosensors have already proven their capability …

The calculation of radial distribution functions (RDFs) from molecular dynamics trajectory
data is a common and computationally expensive analysis task. The rate limiting step in the …

A classical atomistic force field to describe the interaction of proteins with gold (111)
surfaces in explicit water has been devised. The force field is specifically designed to be …

Atomistic molecular dynamics (MD) simulations of self-assembled alkanethiol monolayers
are performed to investigate the ligand shell organization of homoligand surfactants on …

Functionalization of nanoparticles with specific ligands is helpful to control specific
diagnostic and therapeutic responses such as protein adsorption, cell targeting, and …

Surface-enhanced Raman scattering (SERS) is a fascinating process by which normally
weak Raman signals can be amplified by 8–10 orders in magnitude.[1] These large …

Nanoparticles are often covered in ligand monolayers, which can undergo a temperature-
dependent order–disorder transition that switches the particle–particle interaction from …

Reverse osmosis through a polyamide (PA) membrane is an important technique for water
desalination and purification. In this study, molecular dynamics simulations were performed …

Interactions between hydrophobic moieties steer ubiquitous processes in aqueous media,
including the self-organization of biologic matter. Recent decades have seen tremendous …

We present a theoretical modeling study of self-assembly of molecules into two-dimensional
(2D) hydrogen-bonded networks. We compare two computational techniques, molecular …