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

紀錄類型:	書目-電子資源 : Monograph/item
書名/作者:	Contributions towards the theory of the bottom-up coarse-graining of complex molecules.
作者:	Dama, James Farris.
出版者:	Ann Arbor : : ProQuest Dissertations & Theses, , 2016
面頁冊數:	372 p.
附註:	Source: Dissertation Abstracts International, Volume: 77-10(E), Section: B.
Contained By:	Dissertation Abstracts International77-10B(E).
標題:	Physical chemistry.
標題:	Molecular physics.
ISBN:	9781339875408
摘要、提要註:	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.

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:

686805
Physical chemistry.

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