Contributions towards the theory of the bottom-up coarse-graining of complex molecules /
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| Author / Creator: | Dama, James Farris, author. |
|---|---|
| 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 |
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| 100 | 1 | |a Dama, James Farris, |e author. | |
| 245 | 1 | 0 | |a Contributions towards the theory of the bottom-up coarse-graining of complex molecules / |c Dama, James Farris. |
| 260 | |c 2016. | ||
| 264 | 1 | |a Ann Arbor : |b ProQuest Dissertations & Theses, |c 2016 | |
| 300 | |a 1 electronic resource (372 pages) | ||
| 336 | |a text |b txt |2 rdacontent |0 http://id.loc.gov/vocabulary/contentTypes/txt | ||
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| 500 | |a Advisors: Gregory A. Voth Committee members: Aaron R. Dinner; Benoit Roux; Suriyanarayanan Vaikuntanathan. | ||
| 502 | |b Ph.D. |c University of Chicago, Division of the Physical Sciences, Department of Chemistry |d 2016. | ||
| 506 | |a This item is not available from ProQuest Dissertations & Theses. | ||
| 510 | 4 | |a Dissertation Abstracts International, |c Volume: 77-10(E), Section: B. | |
| 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. | ||
| 546 | |a English | ||
| 590 | |a School code: 0330 | ||
| 690 | |a Physical chemistry. | ||
| 690 | |a Molecular physics. | ||
| 710 | 2 | |a University of Chicago. |e degree granting institution. |0 http://id.loc.gov/authorities/names/n79058404 |1 http://viaf.org/viaf/143657677 | |
| 720 | 1 | |a Gregory A. Voth |e degree supervisor. | |
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