skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Modeling biomembranes.

Abstract

Understanding the properties and behavior of biomembranes is fundamental to many biological processes and technologies. Microdomains in biomembranes or ''lipid rafts'' are now known to be an integral part of cell signaling, vesicle formation, fusion processes, protein trafficking, and viral and toxin infection processes. Understanding how microdomains form, how they depend on membrane constituents, and how they act not only has biological implications, but also will impact Sandia's effort in development of membranes that structurally adapt to their environment in a controlled manner. To provide such understanding, we created physically-based models of biomembranes. Molecular dynamics (MD) simulations and classical density functional theory (DFT) calculations using these models were applied to phenomena such as microdomain formation, membrane fusion, pattern formation, and protein insertion. Because lipid dynamics and self-organization in membranes occur on length and time scales beyond atomistic MD, we used coarse-grained models of double tail lipid molecules that spontaneously self-assemble into bilayers. DFT provided equilibrium information on membrane structure. Experimental work was performed to further help elucidate the fundamental membrane organization principles.

Authors:
; ; ; ; ;
Publication Date:
Research Org.:
Sandia National Laboratories (SNL), Albuquerque, NM, and Livermore, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
875627
Report Number(s):
SAND2005-6635
TRN: US200603%%339
DOE Contract Number:  
AC04-94AL85000
Resource Type:
Technical Report
Country of Publication:
United States
Language:
English
Subject:
59 BASIC BIOLOGICAL SCIENCES; FUNCTIONALS; LIPIDS; MEMBRANES; PROTEINS; SIMULATION; TOXINS; Cell membranes.; Cell membranes-Mathematical models.

Citation Formats

Plimpton, Steven James, Heffernan, Julieanne, Sasaki, Darryl Yoshio, Frischknecht, Amalie Lucile, Stevens, Mark Jackson, and Frink, Laura J. Douglas. Modeling biomembranes.. United States: N. p., 2005. Web. doi:10.2172/875627.
Plimpton, Steven James, Heffernan, Julieanne, Sasaki, Darryl Yoshio, Frischknecht, Amalie Lucile, Stevens, Mark Jackson, & Frink, Laura J. Douglas. Modeling biomembranes.. United States. https://doi.org/10.2172/875627
Plimpton, Steven James, Heffernan, Julieanne, Sasaki, Darryl Yoshio, Frischknecht, Amalie Lucile, Stevens, Mark Jackson, and Frink, Laura J. Douglas. 2005. "Modeling biomembranes.". United States. https://doi.org/10.2172/875627. https://www.osti.gov/servlets/purl/875627.
@article{osti_875627,
title = {Modeling biomembranes.},
author = {Plimpton, Steven James and Heffernan, Julieanne and Sasaki, Darryl Yoshio and Frischknecht, Amalie Lucile and Stevens, Mark Jackson and Frink, Laura J. Douglas},
abstractNote = {Understanding the properties and behavior of biomembranes is fundamental to many biological processes and technologies. Microdomains in biomembranes or ''lipid rafts'' are now known to be an integral part of cell signaling, vesicle formation, fusion processes, protein trafficking, and viral and toxin infection processes. Understanding how microdomains form, how they depend on membrane constituents, and how they act not only has biological implications, but also will impact Sandia's effort in development of membranes that structurally adapt to their environment in a controlled manner. To provide such understanding, we created physically-based models of biomembranes. Molecular dynamics (MD) simulations and classical density functional theory (DFT) calculations using these models were applied to phenomena such as microdomain formation, membrane fusion, pattern formation, and protein insertion. Because lipid dynamics and self-organization in membranes occur on length and time scales beyond atomistic MD, we used coarse-grained models of double tail lipid molecules that spontaneously self-assemble into bilayers. DFT provided equilibrium information on membrane structure. Experimental work was performed to further help elucidate the fundamental membrane organization principles.},
doi = {10.2172/875627},
url = {https://www.osti.gov/biblio/875627}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Nov 01 00:00:00 EST 2005},
month = {Tue Nov 01 00:00:00 EST 2005}
}