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|---|---|---|
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application/pdf  3347293.pdf (6MB) | (no description provided) |
Description
| Title: | Numerical Methods for Computing the Free Energy of Coarse-Grained Molecular Systems |
| Author(s): | Cyr, Eric C. |
| Doctoral Committee Chair(s): | Stephen D. Bond |
| Department / Program: | Computer Science |
| Discipline: | Computer Science |
| Degree Granting Institution: | University of Illinois at Urbana-Champaign |
| Degree: | Ph.D. |
| Genre: | Dissertation |
| Subject(s): | Computer Science |
| Abstract: | The second coarse-grained system reduces a fully explicit solvent-solute system to an explicit solute in an implicitly represented solvent environment. The critical step in this reduction is to solve a partial differential equation known as the Poisson-Boltzmann equation. We develop algorithms that accurately compute the solvation free energy by using goal-oriented mesh refinement. Results indicating the benefits of goal-oriented refinement are presented. |
| Issue Date: | 2008 |
| Type: | Text |
| Language: | English |
| Description: | 130 p. Thesis (Ph.D.)--University of Illinois at Urbana-Champaign, 2008. |
| URI: | http://hdl.handle.net/2142/81845 |
| Other Identifier(s): | (MiAaPQ)AAI3347293 |
| Date Available in IDEALS: | 2015-09-25 |
| Date Deposited: | 2008 |
This item appears in the following Collection(s)
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Dissertations and Theses - Computer Science
Dissertations and Theses from the Dept. of Computer Science -
Graduate Dissertations and Theses at Illinois
Graduate Theses and Dissertations at Illinois