Contributions towards the theory of the bottom-up coarse-graining of complex molecules /
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Author / Creator: | Dama, James Farris, author. |
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Imprint: | 2016. Ann Arbor : ProQuest Dissertations & Theses, 2016 |
Description: | 1 electronic resource (372 pages) |
Language: | English |
Format: | E-Resource Dissertations |
Local Note: | School code: 0330 |
URL for this record: | http://pi.lib.uchicago.edu/1001/cat/bib/10862922 |
Other authors / contributors: | University of Chicago. degree granting institution. |
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ISBN: | 9781339875408 |
Notes: | Advisors: Gregory A. Voth Committee members: Aaron R. Dinner; Benoit Roux; Suriyanarayanan Vaikuntanathan. This item is not available from ProQuest Dissertations & Theses. Dissertation Abstracts International, Volume: 77-10(E), Section: B. English |
Summary: | 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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