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Solvent molecules interact intimately with proteins and can profoundly regulate their structure and function. However, accurately and efficiently modeling protein solvation effects at the molecular level has been challenging. Here, we present a method that ...
Most studies of protein structure and function are performed in dilute conditions, but proteins typically experience high solute concentrations in their physiological scenarios and biotechnological applications. High solute concentrations have well-known e ...
Solid-state nanoporous membranes able to control ionic flows at the molecular level could have important applications in fields of research such as water filtration, nanomedicine, energy production, drug delivery, and bio-chemical analysis. The ability to ...
Scaling down to nanometer size fluidic conduits has opened a new window into the world of sensing and manipulation of nanoscale species. Thousands of publications and hundreds of patents in this field are only a starting point for exploring and manipulatin ...
Advancements in novel nanomaterials present promising avenue for therapeutics and diagnosis in nanomedicine. Importantly, in these applications, nanoparticles (NPs) are almost instantly coated with a complex layer of proteins in biological environment, ter ...
Solid-liquid interfaces are ubiquitous. Despite the unquestioned relevance, many scientific research fields rely on simplified or macroscopic descriptions, discarding the molecular nature of the constituents. However, it is the specific molecular interacti ...
We use Molecular Dynamics and Monte Carlo simulations to examine molecular transport phenomena in nanochannels, explaining four orders of magnitude difference in wheat germ agglutinin (WGA) protein diffusion rates observed by fluorescence correlation spect ...
Electrical measurement is a widely used technique for the characterization of nanofluidic devices. The electrical conductivity of electrolytes is known to be dependent on temperature. However, the similarity of the temperature sensitivity of the electrical ...
Several aspects in the field of molecular self assembly are addressed in this thesis. Thanks to the scanning tunnelling microscope (STM), structural, electronic and magnetic properties on surfaces can be studied down to the size of a single atom. In this t ...
In this paper we introduce a fully flexible coarse-grained model of immunoglobulin G (IgG) antibodies parametrized directly on cryo-EM data and simulate the binding dynamics of many IgGs to antigens adsorbed on a surface at increasing densities. Moreover, ...
