NSF Award Search: Award # 0416017

Award Abstract # 0416017

Self-assembly in associating fluids: Transition coupling and branching

NSF Org:	CHE Division Of Chemistry
Recipient:	UNIVERSITY OF CHICAGO
Initial Amendment Date:	July 7, 2004
Latest Amendment Date:	March 29, 2007
Award Number:	0416017
Award Instrument:	Continuing Grant
Program Manager:	Evelyn Goldfield CHE Division Of Chemistry MPS Directorate for Mathematical and Physical Sciences
Start Date:	July 15, 2004
End Date:	June 30, 2008 (Estimated)
Total Intended Award Amount:	$0.00
Total Awarded Amount to Date:	$465,000.00
Funds Obligated to Date:	FY 2004 = $165,000.00 FY 2005 = $150,000.00 FY 2006 = $150,000.00
History of Investigator:	Karl Freed (Principal Investigator) freed@uchicago.edu
Recipient Sponsored Research Office:	University of Chicago 5801 S ELLIS AVE CHICAGO IL US 60637-5418 (773)702-8669
Sponsor Congressional District:	01
Primary Place of Performance:	University of Chicago 5801 S ELLIS AVE CHICAGO IL US 60637-5418
Primary Place of Performance Congressional District:	01
Unique Entity Identifier (UEI):	ZUE9HKT2CLC9
Parent UEI:	ZUE9HKT2CLC9
NSF Program(s):	STATISTICAL AND SIMULATIONS
Primary Program Source:	app-0104 app-0105 app-0106
Program Reference Code(s):	0000, 7237, 9179, OTHR
Program Element Code(s):	195600
Award Agency Code:	4900
Fund Agency Code:	4900
Assistance Listing Number(s):	47.049

ABSTRACT

Prof. Karl Freed of the University of Chicago is supported by the Theoretical and Computational Chemistry program to develop theoretical methods for describing polymerization and clustering transitions in equilibrium material systems. The work extends his prior research on equilibrium linear transitions to include the following: (1) the competition between linear and branched self-assembly; (2) the connection between self-association and macroscopic phase separation; (3) thermodynamic signatures that may help characterize different types of association processes; and (4) a logical means for determining model parameters from both simulations and experiments. The research is expected to have a broad impact on both biology and materials science.

PUBLICATIONS PRODUCED AS A RESULT OF THIS RESEARCH

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J. Dudowicz, K. F. Freed, and J. F. Douglas "Fragility of Glass-forming Polymer Liquids" J. Phys. Chem. B , v.109 , 2005 , p.21350

J. Dudowicz, K. F. Freed, and J. F. Douglas "The Glass Transition Temperature of Polymer Melts" J. Phys. chem. B , v.109 , 2005 , p.21285

J. E. Fitzgerald, A. Jha, T. R. Sosnick, and K. F. Freed "Polypeptide motions are dominated by peptide group oscillations resulting from dihedral angle correlations between nearest neighbors" Biochemistry , v.46 , 2007 , p.669

A. Colubri, A. Jha, M.-y. Shen, A. Sali, R. S. Berry, T. R. Sosnick, and K. F Freed "Minimalist representations and the importance of nearest neighbor effects in protein folding simulations" J.Mol. Biol. , v.363 , 2006 , p.835

A Jha, A. Colubri, K. F. Freed, and T. R. Sosnick "Statistical Coil Model of the Unfolded State: Resolving the Reconciliation Problem" Proc. Natl. Acad. Sci. US , v.102 , 2005 , p.13099

A. Pandit, A. Jha, K. F Freed, and T. R. Sosnick "Small Proteins Fold through Transition States with Native-like Topologies" J. Mol. Biol. , v.361 , 2006 , p.755

E. B. Stukalin and K. F. Freed "Minimal Model of Relaxation in an Associating Fluid: Viscoelastic and Dielectric in Equilibrium Polymer Solutions" J. Chem. Phys. , v.125 , 2006 , p.184905

J. Dudowicz, K. F. Freed, and J. F. Douglas "Direct Computation of Characteristic Temperatures and Relaxation Times for Glass-Forming Polymer Liquids" J. Chem. Phys. , v.123 , 2005 , p.111102

J. Dudowicz, K. F. Freed, and J. F. Douglas "Entropy Theory of Polymer Glass-Formation: I. General Formulation" J. Chem. Phys. , v.124 , 2006 , p.064901

. J. E. Fitzgerald, A. K. Jha, A. Colubri, T. R. Sosnick, K. F. Freed "Reduced Cβ Statistical Potentials Can Outperform All-atom Potentials in Decoy Identification" Protein science , v.16 , 2007 , p.2140

J. F. Douglas, J. Dudowicz, and K. F. Freed "Does Equilibrium Polymerization Describe the Dynamic Heterogeneity of Glass-forming Liquids?" J. Chem. Phys. , v.125 , 2006 , p.144907

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