Conformations and Solvation of Synthetic Polymers in Water by Generalized Born Implicit-Solvent Molecular Dynamics Simulations: Stereoisomers of Poly(acrylic acid) and Poly(methacrylic acid).
Journal
The journal of physical chemistry. B
ISSN: 1520-5207
Titre abrégé: J Phys Chem B
Pays: United States
ID NLM: 101157530
Informations de publication
Date de publication:
09 Feb 2023
09 Feb 2023
Historique:
pubmed:
28
1
2023
medline:
28
1
2023
entrez:
27
1
2023
Statut:
ppublish
Résumé
We present the GB-OBC model as an approach for implicit-solvent MD simulations of a synthetic macromolecule in water. The model is tested and found to be successful in reproducing the chain dimensions and predicting the free energy of solvation of carboxylic acid vinyl polymers. The influence of stereochemistry and the hydrophobic nature of the polymer was investigated as a function of chain length (20 <
Identifiants
pubmed: 36705523
doi: 10.1021/acs.jpcb.2c06658
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM