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Contributions towards the theory of ...

Dama, James Farris.

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Contributions towards the theory of the bottom-up coarse-graining of complex molecules.

Record Type:	Electronic resources : Monograph/item
Title/Author:	Contributions towards the theory of the bottom-up coarse-graining of complex molecules./
Author:	Dama, James Farris.
Published:	Ann Arbor : ProQuest Dissertations & Theses, : 2016,
Description:	372 p.
Notes:	Source: Dissertation Abstracts International, Volume: 77-10(E), Section: B.
Contained By:	Dissertation Abstracts International77-10B(E).
Subject:	Physical chemistry. -
Online resource:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=10129649
ISBN:	9781339875408

Contributions towards the theory of the bottom-up coarse-graining of complex molecules.
Dama, James Farris.

Contributions towards the theory of the bottom-up coarse-graining of complex molecules. - Ann Arbor : ProQuest Dissertations & Theses, 2016 - 372 p.

Source: Dissertation Abstracts International, Volume: 77-10(E), Section: B.

Thesis (Ph.D.)--The University of Chicago, 2016.

This item is not available from ProQuest Dissertations & Theses.

The coarse-grained modeling of molecular systems is a burgeoning field, yet significant chal- lenges remain in interpreting these models and understanding how to build new ones for new systems. Bottom-up coarse-graining provides methodology for building new coarse-grained models systematically and theoretical foundations for understanding how to interpret coarse- grained models more generally. However, it has limitations, especially when it comes to mod- eling systems of complex molecules. This thesis describes research that begins with work towards deeper understanding of the bottom-up coarse-graining of many relatively simple molecules, then branches towards work on the coarse-graining of few complex molecules, and finally concludes by pursuing work on the coarse-graining of many moderately complex molecules. The results of these threads are 1) new theory of coarse-grained equilibrium thermodynamics with powerful tools for its computational investigation, 2) deep theoretical insight into nonequilibrium adaptation, proven by a flurry of methodological applications in enhanced sampling, and 3) expanded paradigms for the renormalization of complex molecular systems that provide foundations for otherwise impossible modeling challenges.

ISBN: 9781339875408Subjects--Topical Terms:

1981412
Physical chemistry.

Contributions towards the theory of the bottom-up coarse-graining of complex molecules.
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245 1 0 $a Contributions towards the theory of the bottom-up coarse-graining of complex molecules.
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300 $a 372 p.
500 $a Source: Dissertation Abstracts International, Volume: 77-10(E), Section: B.
500 $a Adviser: Gregory A. Voth.
502 $a Thesis (Ph.D.)--The University of Chicago, 2016.
506 $a This item is not available from ProQuest Dissertations & Theses.
520 $a The coarse-grained modeling of molecular systems is a burgeoning field, yet significant chal- lenges remain in interpreting these models and understanding how to build new ones for new systems. Bottom-up coarse-graining provides methodology for building new coarse-grained models systematically and theoretical foundations for understanding how to interpret coarse- grained models more generally. However, it has limitations, especially when it comes to mod- eling systems of complex molecules. This thesis describes research that begins with work towards deeper understanding of the bottom-up coarse-graining of many relatively simple molecules, then branches towards work on the coarse-graining of few complex molecules, and finally concludes by pursuing work on the coarse-graining of many moderately complex molecules. The results of these threads are 1) new theory of coarse-grained equilibrium thermodynamics with powerful tools for its computational investigation, 2) deep theoretical insight into nonequilibrium adaptation, proven by a flurry of methodological applications in enhanced sampling, and 3) expanded paradigms for the renormalization of complex molecular systems that provide foundations for otherwise impossible modeling challenges.
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