Article
Reintroducing explicit solvent to a solvent-free coarse-grained model
Physical Review E
Document Type
Article
Disciplines
Publication Version
Published Version
Publication Date
8-11-2011
DOI
10.1103/PhysRevE.84.025701
Abstract
A unique coarse-grained modeling scheme that combines a systematic, solvent-free multiscale coarse-graining algorithm for a complex macromolecule with an existing coarse-grained solvent model is proposed. We show that this procedure efficiently and reliably describes the interactions for complex macromolecules, using the specific example of dendrimers binding phenanthrenes in water. The experimentally measured binding capacity is predicted by the unique coarse-grained modeling approach; the conditions for this simulation are beyond what could be reasonably simulated with an all-atom molecular dynamics simulation.
Copyright Owner
American Physical Society
Copyright Date
2011
Language
en
File Format
application/pdf
Citation Information
Seung Ha Kim and Monica H. Lamm. "Reintroducing explicit solvent to a solvent-free coarse-grained model" Physical Review E Vol. 84 Iss. 2 (2011) p. 025701(R) Available at: http://works.bepress.com/monica_lamm/28/
This article is published as Kim, Seung Ha, and Monica H. Lamm. "Reintroducing explicit solvent to a solvent-free coarse-grained model." Physical Review E 84, no. 2 (2011): 025701. doi:10.1103/PhysRevE.84.025701. Posted with permission.