Quantum Mechanics/Molecular Mechanics Density Functional Theory Simulations of the Optical Properties Fingerprinting the Ligand-Binding of Pentameric Formyl Thiophene Acetic Acid in Amyloid-β(1–42)
Camilla Gustafsson, Mathieu Linares, Patrick Norman
Abstract
states that are both one- and two-photon allowed.
Topics & Concepts
ChemistryDensity functional theoryMolecular dynamicsAbsorption spectroscopyComputational chemistryQuantum mechanicsPhysicsMolecular Sensors and Ion DetectionComputational Drug Discovery MethodsLanthanide and Transition Metal Complexes