Systematic parameterization of lignin for the CHARMM force field-Reference-Cited by-同舟云学术

Systematic parameterization of lignin for the CHARMM force field

Published:2019 Issue:1 Volume:21 Page:109-122
ISSN:1463-9262
Container-title:Green Chemistry
language:en
Short-container-title:Green Chem.

Author:

Vermaas Josh V.¹²³⁴^ORCID,Petridis Loukas⁵⁶⁷⁴^ORCID,Ralph John⁸⁹¹⁰⁴^ORCID,Crowley Michael F.¹²³⁴^ORCID,Beckham Gregg T.⁸⁹¹⁰⁴¹¹^ORCID

Affiliation:

1. Biosciences Center

2. National Renewable Energy Laboratory

3. Golden

4. USA

5. UT/ORNL Center for Molecular Biophysics

6. Oak Ridge National Laboratory

7. Oak Ridge

8. Department of Biochemistry and DOE Great Lakes Bioenergy Research Center

9. University of Wisconsin

10. Madison

11. National Bioenergy Center

Abstract

We develop a comprehensive molecular mechanics force field for lignin and evaluate its performance in terms of thermodynamics and structure with respect to experimental observables. The developed force field can be used to model lignin polymers, including their covalent linkages to carbohydrates, and their interaction with other biomolecules.

Funder

U.S. Department of Energy

Laboratory Directed Research and Development

National Science Foundation

Publisher

Royal Society of Chemistry (RSC)

Subject

Pollution,Environmental Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2019/GC/C8GC03209B

Reference125 articles.

1. Terrestrial Gross Carbon Dioxide Uptake: Global Distribution and Covariation with Climate