Skip navigation

상단메뉴

글로벌메뉴

좌측메뉴

학술행사

검색

Seminars

Seminar
FIELD Computational Sciences
DATE November 11 (Mon), 2019
TIME 10:30-12:00
PLACE 7323
SPEAKER Sucheol Shin
HOST Hyeon, Changbong
INSTITUTE The University of Texas at Austin
TITLE Characterizing hydration properties based on the orientational structure of interfacial water molecules
ABSTRACT In this talk, I present a general computational method for characterizing the molecular structure of liquid water interfaces as sampled from atomistic simulations. With this method, the interfacial structure is quantified based on the statistical analysis of the orientational configurations of interfacial water molecules. The method can be applied to generate position-dependent maps of the hydration properties of heterogeneous surfaces. I present an application to the characterization of surface hydrophobicity, which is used to analyze simulations of a hydrated protein. I demonstrate that this approach is capable of revealing microscopic details of the collective dynamics of a protein hydration shell.
FILE  
  • list

date

~