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University of Illinois at Urbana-Champaign
Numerical Methods for Computing the Free Energy of Coarse-Grained Molecular Systems
Abstract
dc:descriptionThe 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.
Degree
thesis:*- Name thesis:degree_name
- Ph.D.
- Level thesis:degree_level
- Dissertation
- Discipline thesis:degree_discipline
- Computer Science
- Grantor
- University of Illinois at Urbana-Champaign
- Year dc:date
- 2015
Author and committee
dc:creator, dc:contributor.*- Author dc:creator
-
- Cyr, Eric C.
- Contributors dc:contributor
-
- Stephen D. Bond
Subjects
dc:subject × 1Rights
- Language dc:language
- eng
Identifiers
dc:identifier.*- Identifier
- (MiAaPQ)AAI3347293
- OAI identifier oai:identifier
- oai:www.ideals.illinois.edu:2142/81845