RIKEN Center for Computational Science


The 183rd R-CCS Cafe -partⅡ

The 183rd R-CCS Cafe -partⅡ
Date and Time: Mon. Nov. 11, 2019, 13:40 - 14:20
Place: Lecture Hall (6th floor) at R-CCS

Title: Structure and dynamics of protein biological functions via X-ray crystallography and molecular dynamics simulations
Speaker: Florence Tama (Team Leader, Computational Structural Biology Research Team)

Presentation Language: English
Presentation Material: English


High resolution structures of biological molecules provide insights into their functions. Such structures are often derived from X-ray crystallographic experiments, but the information is not complete. Crystals are first cryo-cooled before collecting X-ray data. It has been suggested that, while backbone structures are usually very similar between room-temperature and cryo-temperature, cryo-cooling may hamper biologically relevant dynamics. In addition, X-ray crystallography requires crystals, which might lead to some artifacts as biomolecules might interact which each other, stabilizing specific conformations which might be different than in solution.
Furthermore, to fully understand function of biomolecules, dynamics need also to be considered. However, such X-ray crystallographic structure only represent one specific snapshot of the overall conformational space that biomolecules can cover. Therefore, to complement experimental data, Molecular Dynamics (MD) simulations can be utilized to connect structure, dynamics and function. We will be illustrating those points with studies we have been conducting on different biological systems.