Predicting biomolecule adsorption on MoS2 nanosheets with high structural fidelity
Abstract
Benchmarked van der Waals density functional theory calculations are used to create a force-field to describe biomolecule interactions at the aqueous MoS2 interface, which can recover interfacial biomolecule adsorption with high structural fidelity.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jan 01, 2022
- Source ID
- 10.1039/d1sc06814h
Entities
People
- Le Nhan Pham
- Tiffany R Walsh
Organizations
- Air Force Office of Scientific Research
- Deakin University