Home > Research > Multi-Scale Modeling Initiative

E-mail this page

CISE: Multiscale Modeling to Develop a Cyberinfrastructure for the Dynamics of Flexible and Stiff Entangled Macromolecules

Contents

• Contact Information
• Funding Agency 
• Research Emphasis 
• Disease Focus 
• Scales Examined 
• Biomedical, Biological &  Behavioral Areas
• Modeling Methods & Tools  
• Software Development 

Contact Information

Principal Investigator/Contact
Jay Schieber
Illinois Institute of Technology
Phone: (312) 567-3046
Fax: (312) 567-8874
Email: schieber@iit.edu

Co-PIs and Collaborators
Jorge Iniguez-Lluhi
Department of Pharmacology
University of Michigan Medical School
Email: iniguez@umich.edu

Grant Number - 0506305

Funding Agency

National Science Foundation (NSF)

Back to Top

Research Emphasis

A combined theoretical and experimental project is proposed to predict the dynamics and mobility of flexible, and semi-flexible macromolecular chains in a concentrated environment.

The experimental component of the study takes advantage of recently acquired knowledge about the biosynthesis of branched proteins to generate a systematic collection of star-shaped proteins of defined architecture and molecular weight. The behavior of these proteins at various levels of entanglement with an immobile matrix will be explored by characterizing their mobility during electrophoresis.

The biological properties of branched polypeptides are the subject of intense interest but their analysis has been hampered by their anomalous behavior in most analytical techniques. The proposed multiscale approach is uniquely suited to provide both a theoretical framework as well as the modeling tools to capture their dynamics and behavior.

Abstract

Disease Focus

The branched proteins which are the subject of this project have been associated with multiple diseases that place a significant societal burden, including cancer and diabetes.

Back to Top

Scales Examined 

Time Scales

• Nanosecond and below (ns)
• Microsecond (μs)
• Millisecond (ms)
• Second (s)
• Minutes

Biological Scales

• Atomic
• Molecular
• Molecular Complexes
• Sub-Cellular
• Cellular

Length Scales 

• Nanometer and below (nm)
• Micrometer (μm)

Back to Top

Biomedical, Biological and Behavioral (BBB) Areas and Percent Focus

35% - Characterize mobility behavior of branched polypeptides during electrophoresis at various levels of entanglement with an immobile matrix 

Modeling Methods and Tools (MMT)Areas and Percent Focus

65% - Monte Carlo (MC), Molecular Dynamics (MD), Brownian Dynamics (BD) simulations   

Software Development