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Modelling the crystallization of the...

Shiryayev, Andrey S.

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Modelling the crystallization of the globular proteins.

Record Type:	Electronic resources : Monograph/item
Title/Author:	Modelling the crystallization of the globular proteins./
Author:	Shiryayev, Andrey S.
Description:	125 p.
Notes:	Source: Dissertation Abstracts International, Volume: 66-03, Section: B, page: 1520.
Contained By:	Dissertation Abstracts International66-03B.
Subject:	Physics, Condensed Matter. -
Online resource:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3167077
ISBN:	0542026279

Modelling the crystallization of the globular proteins.
Shiryayev, Andrey S.

Modelling the crystallization of the globular proteins. - 125 p.

Source: Dissertation Abstracts International, Volume: 66-03, Section: B, page: 1520.

Thesis (Ph.D.)--Lehigh University, 2005.

Crystallization of globular proteins has become a very important subject in recent yearn. However there is still no understanding of the particular conditions that lead to the crystallization. Since nucleation of a crystalline droplet is the critical step toward the formation of the solid phase from the supersaturated solution, this is the focus of current studies. In this work we use different approaches to investigate the collective behavior of a system of globular proteins. Especially we focused on the models which have a metastable critical point, because this reflects the properties of solutions of globular proteins.

ISBN: 0542026279Subjects--Topical Terms:

1018743
Physics, Condensed Matter.

Modelling the crystallization of the globular proteins.
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100 1 $a Shiryayev, Andrey S. $3 1903423
245 1 0 $a Modelling the crystallization of the globular proteins.
300 $a 125 p.
500 $a Source: Dissertation Abstracts International, Volume: 66-03, Section: B, page: 1520.
500 $a Adviser: James D. Gunton.
502 $a Thesis (Ph.D.)--Lehigh University, 2005.
520 $a Crystallization of globular proteins has become a very important subject in recent yearn. However there is still no understanding of the particular conditions that lead to the crystallization. Since nucleation of a crystalline droplet is the critical step toward the formation of the solid phase from the supersaturated solution, this is the focus of current studies. In this work we use different approaches to investigate the collective behavior of a system of globular proteins. Especially we focused on the models which have a metastable critical point, because this reflects the properties of solutions of globular proteins.
520 $a The first approach is a continuum model of globular proteins. This model was first presented by Talanquer and Oxtoby and is based on the van der Waals theory. The model can have either a stable or a metastable critical point. For the system with the metastable critical point we studied the behavior of the free energy barrier to nucleation; we found that along particular pathways the barrier to nucleation has a minimim around the critical point. As well, the number of molecules in the critical cluster was found to diverge as one approaches the critical point, though most of the molecules are in the fluid tail of the droplet. Our results are an extension of earlier work [17, 7].
520 $a The properties of the solvent affect the behavior of the solution. In our second approach, we proposed a model that takes into account the contribution of the solvent free energy to the free energy of the globular proteins. We show that one can map the phase diagram of a repulsive hard core plus attractive square well interacting system to the same system particles in the solvent environment. In particular we show that this leads to phase diagrams with upper critical points, lower critical points and even closed loops with both upper and lower critical points, similar to the one found before [10]. For systems with interaction different from the square well, in the presence of the solvent this mapping procedure can be a first approximation to understand the phase diagram.
520 $a The final part of this work is dedicated to the behavior of sickle hemoglobin. While the fluid behavior of the HbS molecules can be approximately explained by the uniform interparticle potential, this model fails to describe the polymerization process and the particular structure of fibers. We develop an anisotropic "patchy" model to describe some features of the HbS polymerization process. To determine the degree of polymerization of the system a "patchy" order parameter was defined. Monte Carlo simulations for the simple two-patch model was performed and reveal the possibility of obtaining chains that can be considered as one dimensional crystals.
590 $a School code: 0105.
650 4 $a Physics, Condensed Matter. $3 1018743
650 4 $a Biophysics, General. $3 1019105
650 4 $a Physics, Molecular. $3 1018648
690 $a 0611
690 $a 0786
690 $a 0609
710 2 0 $a Lehigh University. $3 515436
773 0 $t Dissertation Abstracts International $g 66-03B.
790 1 0 $a Gunton, James D., $e advisor
790 $a 0105
791 $a Ph.D.
792 $a 2005
856 4 0 $u http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3167077