FisMat2017 - Submission - View

Abstract's title: Structural and dynamical properties of water and glutamine at the interface
Submitting author: Muhammad Nawaz Qaisrani
Affiliation: The Abdus Salam International Center For Theoretical Physics(ICTP), International School for Advanced Studies(SISSA)
Affiliation Address: ICTP - Strada Costiera, 11 I - 34151 Trieste Italy
Country: Italy
Oral presentation/Poster (Author's request): Oral presentation
Other authors and affiliations: Ali Hassan Ali(ICTP), Ralph Gebauer (ICTP)
Abstract
There exists many theoretical and experimental evidences which shows that
the protein in aqueous environment changes the structural and dynamical
properties of water around it. For example the water diffusion, residence
time, water orientation and density profile at the interface depends very
much on the chemical nature as well as the structure of the protein
surface, i.e. how rough or smooth is the surface and which chemical groups
exposing to the water(polar,non polar or the combination of both). On the
other hand water also modify the structure as well as the dynamics of 
protein at the interface which is a key step to understand further the
mechanism of nucleation of different protein surfaces in aqueous solutions.

We performed molecular dynamics simulations of three glutamine surfaces in water which are 
{100},{010} and {001}. In this talk I will discuss the structural and dynamical properties of both water and the 
glutamine at the interface and far from it.