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Can I read Computational Investigations into Two-Photon Fibril Imaging Using the DANIR-2c Probe on EtoBox?
Computational Investigations into Two-Photon Fibril Imaging Using the DANIR-2c Probe by N. Arul Murugan; Robert Zaleśny is a Chemistry article available to read on EtoBox.
What is Computational Investigations into Two-Photon Fibril Imaging Using the DANIR-2c Probe about?
The design of novel fibril imaging molecules for medical diagnosis requires the simultaneous optimization of fibril-specific optical properties and binding specificity toward amyloid fibrils. Because of the possibility to monitor internal organs and deep tissues, the two-photon probes that can absorb in the infrared (IR) and near-IR (NIR) region with a significant two-photon absorption cross section are of immense interest. To contribute to this exploration of chemical compounds suitable for two-photon fibril imaging, we have computationally studied the one- and two-photon properties of a donor–acceptor-substituted DANIR-2c probe, which was used for in vivo detection of β-amyloid deposits using fluorescence spectroscopy. In particular, a multiscale computational approach was employed involving molecular docking, molecular dynamics, hybrid QM/MM molecular dynamics, and coupled-cluster/MM to study the binding of the studied probe to amyloid fibril and its one- and two-photon absorption properties in the fibrillar environment. Multiple binding sites are available for this probe in amyloid fibril, and the one corresponding to the largest binding affinity exhibits also the largest and e
Who reads Computational Investigations into Two-Photon Fibril Imaging Using the DANIR-2c Probe?
It is typically read by researchers, students, and practitioners in Chemistry.
- Author
- N. Arul Murugan; Robert Zaleśny
- Publisher
- American Chemical Society (ACS)
- Published
- 2023
- Language
- EN
- Field
- Chemistry (Physical Sciences)