Structure and Dynamics of Water around Biomolecules.

      Аннотация: This work is focused on understanding the nature of the perturbations on the structure and dynamics of water as induced by electrolytes (chlorides of alkali metals), amphiphilic molecules (DME, DMSO, alcohols etc.) and by hydrophobic ions (cations that contain hydrophobic moieties: alkylammonium chlorides). Most of the bio-physical processes in real cellular environments are governed by electrostatic and/or hydrophobic interactions. We investigate the individual as well as simultaneous effects of electrolytes and hydrophobic molecules on water network and dynamics. We aim to mimic the real cellular environment as it contains hydrophilic, hydrophobic and ionic charged species simultaneously. There exist a delicate balance between direct and indirect interactions, where electrolytes prefer to interact indirectly and amphiphilic molecules perturbed with preferential hydrophobic interactions.

Ключевые слова: Water Structure and Dynamics, Spectroscopic Study, molecular dynamics