Computational Study of Membrane Protein Dynamics in Lipid Bilayers
EMSL Project ID
43692
Abstract
Membrane proteins are extremely important and complex in living cells. Studying the dynamical processes of membrane proteins is crucial for uncovering the fundamental mechanisms and dynamics governing biological interactions and interfaces, such as ion channel dynamics, neoron dynamics, and cell signaling processes. Besides doing ns-scale molecular dynamics simulation, we propose to achieve a long-time molecular dynamics simulation by describing the protein-membrane interactions in a coarse grained way at the residue or atomic contact level guided by energy landscape theory where effects of water molecules can be included and native interactions are preferred. Therefore, the dynamical processes of protein conformational dynamics in protein-membrane interactions can be probed thoroughly in the entire time domain. We plan to study the colicin ion channel open-close dynamics involving in protein domains diffuse across the biological membrane under an external electric field.
Project Details
Project type
Exploratory Research
Start Date
2011-05-17
End Date
2012-05-20
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members