English
 
User Manual Privacy Policy Disclaimer Contact us
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
  A Procedure for Transferable Coarse-Grained Models of Aqueous Polysaccarides

Sauter, J., & Grafmüller, A. (2017). A Procedure for Transferable Coarse-Grained Models of Aqueous Polysaccarides. Journal of Chemical Theory and Computation, 13(1), 223-236. doi:10.1021/acs.jctc.6b00613.

Item is

Basic

show hide
Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002C-25B8-4 Version Permalink: http://hdl.handle.net/21.11116/0000-0001-8786-F
Genre: Journal Article

Files

show Files
hide Files
:
2375743.pdf (Publisher version), 5MB
 
File Permalink:
-
Name:
2375743.pdf
Description:
-
Visibility:
Restricted (Max Planck Institute of Colloids and Interfaces, MTKG; )
MIME-Type / Checksum:
application/pdf
Technical Metadata:
Copyright Date:
-
Copyright Info:
-
License:
-
:
2375743_s.pdf (Supplementary material), 310KB
Name:
2375743_s.pdf
Description:
-
Visibility:
Public
MIME-Type / Checksum:
application/pdf / [MD5]
Technical Metadata:
Copyright Date:
-
Copyright Info:
-
License:
-
:
Author_Manuscript.pdf (Any fulltext), 6MB
Name:
Author_Manuscript.pdf
Description:
-
Visibility:
Public
MIME-Type / Checksum:
application/pdf / [MD5]
Technical Metadata:
Copyright Date:
-
Copyright Info:
-
License:
-

Locators

show

Creators

show
hide
 Creators:
Sauter, Jörg1, Author              
Grafmüller, Andrea1, Author              
Affiliations:
1Andrea Grafmüller, Theorie & Bio-Systeme, Max Planck Institute of Colloids and Interfaces, Max Planck Society, ou_1863323              

Content

show
hide
Free keywords: -
 Abstract: We present a procedure to obtain coarse-grained models for aqueous polysaccha- ride solutions that are transferable over different degrees of polymerization (DP) and different polysaccharide concentrations based on atomistic Molecular Dynamics simu- lations. This is achieved by a hybrid procedure combining Boltzmann Inversion and the Multiscale Coarse-Graining method. In order to overcome problems that have been previously reported with this approach, namely differences in the aggregation behavior and the end to end distance between the atomistic reference simulation and the coarse- grained simulation, we employ a separation-ansatz and explicit 1-3 and 1-4 non-bonded intra-molecular interactions. This allows the use of the model for long polysaccharides. We demonstrate the transferability over both concentration and DP and evaluate the scope for which the coarse-grained model can be applied, then present a scheme to extend the concentration transferability. In addition, we show that the procedure can be applied for different force fields and demonstrate that it can be applied generate a transferable implicit solvent model as well.

Details

show
hide
Language(s):
 Dates: 2016-12-082017
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: -
 Identifiers: DOI: 10.1021/acs.jctc.6b00613
 Degree: -

Event

show

Legal Case

show

Project information

show hide
Project name : -
Grant ID : GR 3661/2-1
Funding program : -
Funding organization : DFG

Source 1

show
hide
Title: Journal of Chemical Theory and Computation
  Other : J. Chem. Theory Comput.
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Washington, D.C. : American Chemical Society
Pages: - Volume / Issue: 13 (1) Sequence Number: - Start / End Page: 223 - 236 Identifier: ISSN: 1549-9618