Roles of Water and Polarization in Molecular Recognition

Living cells are extremely complicated systems and comprise hundreds of thousands of types of biomolecules that constantly interact with each other to maintain the cellular functions. Disruption of these interactions is frequently linked to various human diseases. The interactions, i.e. biomolecular recognitions, are very specific and are mediated by both polar and nonpolar interactions. These important interactions are also mediated strongly by water. Solvent-mediated electrostatic and polarization effects have been shown to play important roles in many biochemical processes. For example all energy transduction processes, such as catalysis, proton transport, electron transfer, ion homeostasis, involves electrostatic and polarization interactions. However, quantification of electrostatic and polarization effects in inhomogeneous media in the cellular environment is not a trivial task. In this Research Topic, we would like to focus on studies of these important interactions to understand their roles in molecular recognition.

We encourage papers on both experimental and computational studies on molecular recognition related to water, electrostatics, and polarization in various biomolecular interactions. Research based on interdisciplinary interactions is also highly encouraged. Potential topics may include: protein-protein binding; protein-membrane interactions; protein-nucleic acid interactions; protein-small molecule binding; nucleic acid-small molecule binding; protonation and polarization upon molecular recognition; understanding the effect of disease-causing mutations on molecular recognition.