Despite tremendous successes in the field of antibiotic discovery seen in the previous
century, infectious diseases have remained a leading cause of death. More specifically …

Inorganic ions are critical for cellular function and require an efficient mechanism of transport
through the cellular membrane. Most often the transport of ions occurs through proteins …

Nanopore sensing has emerged as a versatile approach to detection and identification of
biomolecules. Presently, researchers rely on experience and intuition for choosing or …

In the past two decades, molecular dynamics simulations have become the method of
choice for elucidating the transport mechanisms of ions through various membrane …

As a kind of nanomachine that has great potential for applications in nanoscale sensing and
manipulation, nanovehicles with unique shapes and functions have received extensive …

To reach their target site inside Gram-negative bacteria, almost all antibiotics need to cross
the outer membrane. Computational modeling of such processes can be numerically …

Bioenergetic processes in cells, such as photosynthesis or respiration, integrate many time
and length scales, which makes the simulation of energy conversion with a mere single level …

A Brownian dynamics (BD) approach including explicit atoms called BRODEA is presented
to model ion permeation and molecule translocation across a nanopore confinement. This …

Transport of various molecules facilitated with membrane proteins is necessary for
maintaining homeostasis in living cells. In humans, dysfunction of these proteins leads to …

The electrophoretic transport of single-stranded DNA through biological nanopores such as
alpha-hemolysin (αHL) is a promising and cost-effective technology with the potential to …