Many types of nanoparticles (NPs) are tested for use in medical products, particularly in
imaging and gene and drug delivery. For these applications, cellular uptake is usually a …

The Martini model, a coarse-grained force field for biomolecular simulations, has found a
broad range of applications since its release a decade ago. Based on a building block …

The Martini coarse-grained force field has been successfully used for simulating a wide
range of (bio) molecular systems. Recent progress in our ability to test the model against …

Central nervous system diseases are a heavy burden on society and health care systems.
Hence, the delivery of drugs to the brain has gained more and more interest. The brain is …

In this review, we outline the growing role that molecular dynamics simulation is able to play
as a design tool in drug delivery. We cover both the pharmaceutical and computational …

Molecular level understanding of permeation of nanoparticles through human skin
establishes the basis for development of novel transdermal drug delivery systems and …

Nanotechnology is a multidisciplinary field that covers a vast and diverse array of devices
and machines derived from engineering, physics, materials science, chemistry and biology …

Nanotoxicity is becoming a major concern as the use of nanoparticles in imaging,
therapeutics, diagnostics, catalysis, sensing, and energy harvesting continues to grow …

We present a Bayesian probabilistic framework for quantifying and propagating the
uncertainties in the parameters of force fields employed in molecular dynamics (MD) …

The study of interactions between Au nanostructures and living cells is a fundamental aspect
that can be applied for promising applications in nanomedicine. In the present work, we …