New paper: Modeling complex biological systems: From solution chemistry to membranes and channels

Complex biological systems are intimately linked to their environment, a very crowded and equally complex solution compartmentalized by fluid membranes. Modeling such systems remains challenging and requires a suitable representation of these solutions and their interfaces. Here, we focus on particle-based modeling at an atomistic level using molecular dynamics (MD) simulations. As an example, we discuss important steps in mod- eling the solution chemistry of an ion channel of the ligand-gated ion channel receptor fam- ily, a major target of many drugs including anesthetics and addiction treatments. The bacte- rial pentameric ligand-gated ion channel (pLGIC) called GLIC provides clues about the functional importance of solvation, in particular for mechanisms such as permeation and gat- ing. We present some current challenges along with promising novel modeling approaches.

Benoist Laurent, Samuel Murail, Franck Da Silva, Pierre-Jean Corringer, and Marc Baaden in Pure and Applied Chemistry ASAP