Results 61 to 70 of about 8,649 (251)

Multi-scale computational analysis of Melanin’s therapeutic potential in skin cancer

Scientific Reports
Melanin is a complex biological pigment found in various living organisms. The primary function of melanin is to absorb and dissipate ultraviolet (UV) radiation, protecting against the harmful effects of sunlight.
Shilpa Valiyaparambil, Janakiraman Kunchithapatham, Muddukrishnaiah Kotakonda, Kamal Yoonus Thajudeen, Saad Ali Alshehri, Mohammed Muqtader Ahmed   +5 more
doaj   +1 more source

Rationally Designed Bilayer Passivation Strategy for High‐Performance Vacuum‐Processed Perovskite Solar Cells

Advanced Functional Materials, EarlyView.
A bilayer “Anchor‐and‐Seal” passivation strategy using EDAI2 and 4MeO‐PEAI effectively mitigates surface defects in vacuum‐processed perovskite films through synergistic hydrogen bonding and Lewis base coordination. This approach optimizes interfacial energy alignment and suppresses non‐radiative recombination, enabling vacuum‐deposited p‐i‐n ...
Mohammadhossein Kohan, Sang‐Heon Lee, Jaswinder Singh, Sung‐Nam Kwon, Seok‐In Na   +4 more
wiley   +1 more source

Comparative study of machine learning methods for accurate prediction of logP and pKb

Artificial Intelligence Chemistry
Machine learning (ML) has become a powerful tool for predicting molecular physicochemical properties. It finds applications in various research and development sectors, such as materials science, pharmaceutical chemistry, and environmental science ...
Juda Baikété, Alhadji Malloum, Jeanet Conradie   +2 more
doaj   +1 more source

Solvent Co‐Intercalation Enabled Ca Storage in MoS2 for Ca‐Ion Batteries

Advanced Functional Materials, EarlyView.
Regulating electrolyte solvation levels enables otherwise non‐intercalatable Ca2+ ions to reversibly co‐intercalate into molybdenum disulfide (MoS2) as ether‐solvated species. The intercalation reversibility is strongly governed by solvent chain length, as demonstrated using diethylene glycol dimethyl ether (G2) and tetraethylene glycol dimethyl ether (
Yudong Luo, Matthias Golomb, Yupei Han, Pan He, Neubi Xavier, Wanjun Ren, Yi Lu, Matthew Hopper, Henry R. Tinker, Qiong Cai, Yang Xu   +10 more
wiley   +1 more source

Coating Artificial Spider Silk Fiber with Magnetic FeCo: An Effective Strategy for Creating a Flexible Magneto‐Responsive Material

Advanced Functional Materials, EarlyView.
An original method is presented for producing artificial spider silk fibers with magnetic and magnetomechanical responsiveness, which consists in coating them with a nanometer‐thick layer of FeCo alloy by sputtering deposition. The challenge of combining organic materials and inorganic magnetic nanostructures is addressed, thus taking a step forward ...
Filippo Lanaro, Federico Spizzo, Gabriele Greco, Benjamin Schmuck, Anna Rising, Lucia Del Bianco   +5 more
wiley   +1 more source

Prediction of Gas Chromatographic Retention Indices of Coumarins

Journal of the Brazilian Chemical Society, 1999
Quantitative structure-retention relationships (QSRR) were used in this study to relate the chromatographic retention of different substituted coumarins to molecular structure. Different structural parameters were selected, such as topological, geometric,
Soares Míriam de Freitas, Monache Franco Delle, Heinzen Vilma Edite Fonseca, Yunes Rosendo A.   +3 more
doaj  

Graph Entropy of Some Special Chemical Graphs

مجلة بغداد للعلوم
Chemical graph theory plays an important role in modelling molecules, especially examining physico-chemical properties of the chemical compounds. Alkanes are one of the chemical compounds which are made up of hydrogen and carbon atoms, generally known ...
B. I. Andrew, A Anuradha
doaj   +1 more source

Orbital Geometry‐Governed Response of Pressure‐Tunable Quantum Defects in hBN

Advanced Functional Materials, EarlyView.
Defects in hBN act as ultrasensitive quantum manometers when the energy of the intradefect optical transitions is modified by lattice compression. The orbital geometry of the electron wave functions governs how electron hopping and Coulomb interactions react uniquely to the reduction of the van der Waals gap and in‐plane compression, leading to robust ...
Magdalena Grzeszczyk, Danis I. Badrtdinov, Kenji Watanabe, Takashi Taniguchi, Cyrus E. Dreyer, Malte Rösner, Maciej Koperski   +6 more
wiley   +1 more source

Anabolic and androgenic activities of 19-nor-testosterone steroids: QSAR study using quantum and physicochemical molecular descriptors

The Journal of Steroid Biochemistry and Molecular Biology, 2011
Quantitative structure-activity relationship (QSAR) study of 19-nor-testosterone steroids family was performed using quantum and physicochemical molecular descriptors. The quantum-chemical descriptors were calculated using semiempirical calculations. The descriptor values were statistically correlated using multi-linear regression analysis.
Álvarez-Ginarte, Y. M., Montero-Cabrera, L. A., García de la Vega, J. M., Noheda Marín, Pedro, Marrero-Ponce, Yovani, Ruiz-Garcia, J. A.   +5 more
openaire   +3 more sources

QKDTI A quantum kernel based machine learning model for drug target interaction prediction

Scientific Reports
Drug-target interaction (DTI) prediction is a critical task in computational drug discovery, enabling drug repurposing, precise medicine, and large-scale virtual screening.
Gundala Pallavi, Ali Altalbe, R. Prasanna Kumar   +2 more
doaj   +1 more source