Campus Units

Chemical and Biological Engineering, Ames Laboratory

Document Type

Article

Publication Version

Published Version

Publication Date

8-11-2011

Journal or Book Title

Physical Review E

Volume

84

Issue

2

First Page

025701(R)

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.

Comments

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.

Copyright Owner

American Physical Society

Language

en

File Format

application/pdf

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