Predicting biomolecule adsorption on MoS<sub>2</sub> nanosheets with high structural fidelity
Le Nhan Pham, Tiffany R. Walsh
Abstract
Benchmarked van der Waals density functional theory calculations are used to create a force-field to describe biomolecule interactions at the aqueous MoS 2 interface, which can recover interfacial biomolecule adsorption with high structural fidelity.
Topics & Concepts
BiomoleculeAdsorptionFidelityNanotechnologyHigh fidelityMaterials scienceChemistryComputer scienceEngineeringPhysical chemistryTelecommunicationsElectrical engineering2D Materials and ApplicationsMXene and MAX Phase MaterialsMachine Learning in Materials Science