Journal
JOURNAL OF CHEMICAL INFORMATION AND MODELING
Volume 57, Issue 9, Pages 2173-2180Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jcim.7b00258
Keywords
-
Categories
Funding
- Centre National de la Recherche Scientifique (CNRS)
- Universite de Lorraine
- Universite de Montpellier
Ask authors/readers for more resources
Despite the growing use of poly-L-lysine dendrigrafts in biomedical applications, a deeper understanding of the molecular level properties of these macromolecules is missing. Herein, we report a simple methodology for the construction of three-dimensional structures of poly-L-lysine dendrigrafts and the subsequent investigation of their structural features using microsecond molecular dynamics simulations. This methodology relies on the encoding of the polymers' experimental characterizations (i.e., composition, degrees of polymerization, branching ratios, charges) into alphanumeric strings that are readable by the Amber simulation package. Such an original approach opens avenues toward the in silico exploration of dendrigrafts and hyperbranched polymers.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available