Fig. 1.

Atom-resolution models of small solute transport through a nanochannel. The left hand side of the image illustrates a conventional all-atom MD model: the silica walls of the nanochannel are shown as grey molecular surfaces, the solutes (DMMP) are shown in space-filling representation (C teal, O red, P tan and H white); water is not shown. The right hand side of the image illustrates our atomic-resolution BD model that describes the walls of the nanochannel by means of a three-dimensional potential of mean force (3D PMF) computed at atomic resolution. The walls of the nanochannel are shown as molecular surfaces colored according to the local values of the 3D-PMF (see also Figure 2). The solutes are shown as blue spheres.