Bright luminescence from pure DNA-curcumin-based phosphors for bio hybrid light-emitting diodes.

Recently, significant advances have occurred in the development of phosphors for bio hybrid light-emitting diodes (Bio-HLEDs), which have created brighter, metal-free, rare-earth phosphor-free, eco-friendly, and cost-competitive features for visible light emission. Here, we demonstrate an original approach using bioinspired phosphors in Bio-HLEDs based on natural deoxyribonucleic acid (DNA)-curcumin complexes with cetyltrimethylammonium (CTMA) in bio-crystalline form. The curcumin chromophore was bound to the DNA double helix structure as observed using field emission tunnelling electron microscopy (FE-TEM). Efficient luminescence occurred due to tightly bound curcumin chromophore to DNA duplex. Bio-HLED shows low luminous drop rate of 0.0551 s(-1). Moreover, the solid bio-crystals confined the activating bright luminescence with a quantum yield of 62%, thereby overcoming aggregation-induced quenching effect. The results of this study herald the development of commercially viable large-scale hybrid light applications that are environmentally benign.

Dual detection of ultraviolet and visible lights using a DNA-CTMA/GaN photodiode with electrically different polarity.

We demonstrated the dual-detectable DNA-CTMA/n-GaN photodiode (DG-PD) for ultraviolet and visible lights. Halogen and UV lamps are employed to recognize the visible and UV wavelength, respectively. The DG-PD under dark condition has a negative-bias shift of current-voltage (I-V) curves by 0.78 V compared to reference diode without DNA. However, the I-V curves move towards positive bias side by 0.75 V and 1.02 V for the halogen- and UV-exposed photodiode, respectively. These cause electrically different polarity and amount for halogen- and UV-induced photocurrents, indicating that the DNA-CTMA on n-GaN is quite effective for recognizing visible and UV lights as a dual-detectable photodiode. The formation and charge transport mechanisms are also discussed.

Advances in binding free energies calculations: QM/MM-based free energy perturbation method for drug design.

Multiple approaches have been devised and evaluated to computationally estimate binding free energies. Results using a recently developed Quantum Mechanics (QM)/Molecular Mechanics (MM) based Free Energy Perturbation (FEP) method suggest that this method has the potential to provide the most accurate estimation of binding affinities to date. The method treats ligands/inhibitors using QM while using MM for the rest of the system. The method has been applied and validated for a structurally diverse set of fructose 1,6- bisphosphatase (FBPase) inhibitors suggesting that the approach has the potential to be used as an integral part of drug discovery for both lead identification lead optimization, where there is a structure available. In addition, this QM/MM-based FEP method was shown to accurately replicate the anomalous hydration behavior exhibited by simple amines and amides suggesting that the method may also prove useful in predicting physical properties of molecules. While the method is about 5-fold more computationally demanding than conventional FEP, it has the potential to be less demanding on the end user since it avoids development of MM force field parameters for novel ligands and thereby eliminates this time-consuming step that often contributes significantly to the inaccuracy of binding affinity predictions using conventional FEP methods. The QM/MM-based FEP method has been extensively tested with respect to important considerations such as the length of the simulation required to obtain satisfactory convergence in the calculated relative solvation and binding free energies for both small and large structural changes between ligands. Future automation of the method and parallelization of the code is expected to enhance the speed and increase its use for drug design and lead optimization.