Proteins and their binding properties, especially at the center of intercellular signal transduction, control the functions of biological systems ,  and . Many proteins have H-bonding networks mediated by solvent tsa hdac to serve as proton transport, and prototropic reaction turns to play a crucial role in lots of reactions of chemical and biological processes ,  and . Accordingly, mechanistic and dynamic studies on long-range proton relay in proteins are essential to understand the functions and the structural dynamics of proteins. In line with this context, it should be very interesting to study proton transfer through a proton wire, because many trans-membrane proteins create, control, or utilize proton gradients across biological membranes  and . However, due to the structural complexity and the massive size of proteins, it is difficult to anatomize this process along a proton wire. Hence, it is necessary to establish a simplified model. In particular, aromatic molecular complexes involving polar molecules that can donate or accept a proton are quite attractive model systems. Extensive efforts have been focused on proton transport between aromatic molecules and small polar molecules , , ,  and . One of the most frequently probed systems is 7-HQ complexed with solvent molecules.