g., IEDB, dbSNP, gnomAD), peptide-binding affinity prediction (mhcflurry, NetMHC), HLA genotyping, and the generation of personalized proteome databases. MAPDP functionalities are demonstrated here by the discovery of MHC peptides featuring new genetic variants identified in two previously published ovarian carcinoma data sets.Computational methods to study protein-ligand interactions at a molecular level have been successful to a certain extent in predicting the pose, atomic interactions, and so forth, but poor efficiency in estimating a protein-ligand binding affinity is still a crucial problem to be solved. Analyzing the protein-ligand interactions quantitatively is one primary concern for understanding. Qualitative analysis of these interactions may lead to better insights about protein-ligand interactions. To perform such an analysis, the macroscopic molecular properties of the protein and ligand can be studied in detail and should be correlated with the ligand-binding affinity. This detailed study can be helpful in designing the ligands and the ligand-binding site as well. In this study, we attempted to identify the hydrophobic/hydrophilic features of a ligand and ligand-binding site and check their correlation with the experimental affinity of the protein-ligand complexes. This combinatorial analysis of ligand log P and binding site hydrophobicity on data set distribution and binding affinity suggested two critical findings. The hydrophobic ligands bind to hydrophilic and hydrophobic pockets equally, whereas hydrophilic ligands are specific to hydrophilic pockets. The combination of the hydrophobic ligand-hydrophobic pocket prefers high-affinity values compared to other combinations. Although these results cannot be used for atomic-level design of ligands or binding sites, they are expected to be used as a reference for screening the ligands for a given target binding site.Surface modification of nanocarbons, for example, by coating with oxide nanolayers, is a research topic of significant interest because of the drastic changes in the physicochemical properties of the modified nanocarbons. One simple method of creating these oxide nanolayer coatings on nanocarbons is the precursor accumulation (PA) technique, which entails the following (1) a precursor solution is added dropwise onto nanocarbon powder; (2) the solvent is dried, leaving the accumulated precursor on the nanocarbon surface; and (3) hydrolysis or decomposition of the precursor in air leads to the formation of oxide nanolayers on the nanocarbons. In this study, tetraethoxysilane (TEOS) was used as a precursor for coating silica nanolayers onto carbon nanofibers (CNFs). TEOS is so stable that it hardly undergoes hydrolysis on the surface of pristine CNFs. this website By treating CNFs with H2SO4/HNO3, acidic functional groups were introduced onto the CNF surfaces. Silica nanolayers were successfully synthesized on these acid-treated CNFs via PA coating because the acidic functional groups catalyzed the hydrolysis of TEOS accumulated on the CNF surfaces. Scanning transmission electron microscopy indicated that the thickness of silica layer is approximately several nanometers. Pore size distribution analysis for the silica nanolayer suggested the presence of nanopores with 3-5 nm. The TEOS molecules could have accessed the functional groups through the nanopore; therefore, the number of silica nanolayers formed increased with the number of PA coatings. Finally, we compared the PA coating with conventional sol-gel and atomic layer deposition techniques.Self-healing and tough gels with intriguing white-light emission, prepared by lanthanide metal ions, are highly desirable and remain a challenging topic. In this study, we present the preparation of a hybrid gel that contains poly(methyl methacrylate)/polyacrylic acid (PMMA/PAA) as the organic network and titania as the inorganic network, which are interpenetrating and linked by lanthanide metal ions. Interestingly, the gelation process for the organic phase allows for the efficient phase separation of the water-THF mixture (separation efficiency >88%), either by the heating-cooling process or by the room temperature gelation that originated from xerogels. The as-prepared gels are self-healing and robust, based on the hybrid networks and dynamic coordination interactions. Specifically, the hybrid gels exhibit various colors of luminescence, depending on either the stoichiometric ratio of Eu3+ and Tb3+ or the excitation wavelengths. Upon excitation by the 365 nm light, the hybrid gel with Eu3+/Tb3+ ions (molar ratio 130) demonstrates a white-light emission color. The results also show that the gels prepared by only Eu3+ and Tb3+ possess different morphologies, surface areas, and contact angles. This work presents, for the first time, the crucial role of lanthanide ions for preparing a robust, self-healing hybrid gel with interpenetrating networks in the polymerization process, and the resulting hydrophobic surfaces are related to the phase-selective ability of the gels.We report carbonyl-stabilized phosphorus ylides as general and efficient catalysts for the cyanosilylation of ketones. The N,N-diethylacetamide derived phosphorane is identified as an extremely efficient catalyst for the cyanosilylation of dialkyl ketones, alkyl aryl ketones, diaryl ketones, and α,β-unsaturated enones with catalyst loading down to 0.005 mol %, the lowest ever known for ketone cyanosilylation. Aldehydes, aldimines, and ketimines are also viable substrates. By NMR and React IR analysis, as well as electrical conductivity experiments, it is proposed that the phosphorane acts as a Lewis base in order to mediate the reaction via the desilylative nucleophilic activation of TMSCN.Although Mn2+ doping in semiconductor nanocrystals (NCs) has been studied for nearly three decades, the near 100% photoluminescence (PL) quantum yield (QY) of Mn2+ emission has never been realized so far. Herein, greatly improved PL QYs of Mn2+ emissions are reported in Mn2+-doped CsPbCl3 NCs with various Mn2+ doping concentrations after CdCl2 post-treatment at room temperature. Specifically, the near-unity QY and near single-exponential decay of red Mn2+ emission peaking at 627 nm in doped CsPbCl3 NCs are obtained for the first time. The temperature dependence of steady-state and time-resolved PL spectra reveals that the CdCl2 post-treatment significantly reduces the nonradiative defect states and enhances the energy transfer from host to Mn2+ ions. Moreover, the Mn2+CsPbCl3 NCs after CdCl2 post-treatment exhibit robust stability and high PL QYs after multipurification. The results will provide an effective route to obtain doped perovskite NCs with high performance for white lighting emitting diodes.