LAUSR

Abstract Capturing structure and dynamics of both lipids and water near membranes using simulations as in experiments is a challenging task till date. Dimyristoylphophatidylcholine (DMPC) lipid bilayers with Berger and CHARMM36 force-fields have been investigated at fluid phase with TIP3P and TIP4P/2005 water models. Interfacial water molecules (IW) near lipid bilayers exhibit local distorted tetrahedrality within the first hydration shell of interface water for both water models. Anomalous diffusion exponents of IW hydrogens show oscillations without decaging at an intermediate length scale slightly larger than the intermolecular separation. The non-Gaussian parameters of bulk water decay to zero for both water models at a time-scale consistent with previously reported neutron scattering experiments, whereas IW exhibit β to α relaxations which are universal signatures of glassy dynamics. These results provide insights on the choice of force-fields to apprehend underlying physical laws of water relaxations near membranes and will be useful to study membrane phase transitions in future.