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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


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