Efficient drug delivery systems (DDSs) play a pivotal role in ensuring pharmaceuticals'
targeted and effective administration. However, the intricate interplay between drug …

Multidrug resistance (MDR) is the dominant cause of the failure of cancer chemotherapy.
The design of antitumor drugs that are able to evade MDR is rapidly evolving, showing that …

Flipper probes have been introduced as small molecule fluorophores to image physical
forces, that is, membrane tension in living systems. Their emergence over one decade is …

Many important protein functions are carried out through proton-coupled conformational
dynamics. Thus, the ability to accurately model protonation states dynamically has wide …

In this work, we deliver a proof of concept for a fast method that introduces pH effects into
classical coarse-grained (CG) molecular dynamics simulations. Our approach is based upon …

Permeation of many small molecules through lipid bilayers can be directly observed in
molecular dynamics simulations on the nano-and microsecond timescale. While unbiased …

We review the use of molecular dynamics (MD) simulation as a drug design tool in the
context of the role that the lipid membrane can play in drug action, ie, the interaction …

Predicting from first-principles the rate of passive permeation of small molecules across the
biological membrane represents a promising strategy for screening lead compounds …

The ability to measure the passive membrane permeation of drug-like molecules is of
fundamental biological and pharmaceutical importance. Of significance, passive diffusion …

Lipophilic weak base therapeutic agents, termed lysosomotropic drugs (LDs), undergo
marked sequestration and concentration within lysosomes, hence altering lysosomal …