In recent years, a lot of efforts have been made in conformational epitope prediction as antigen proteins usually bind antibodies with an assembly of sequentially discontinuous and structurally compact surface residues. Currently, only a few methods for spatial epitope prediction are available with focus on single residue propensity scales or continual segments clustering. In the method of SEPPA, a concept of ‘unit patch of residue triangle’ was introduced to better describe the local spatial context in protein surface. Besides that, SEPPA incorporated clustering coefficient to describe the spatial compactness of surface residues. Validated by independent testing datasets, SEPPA gave an average AUC value over 0.742 and produced a successful pick-up rate of 96.64%. Comparing with peers, SEPPA shows significant improvement over other popular methods like CEP, DiscoTope and BEpro. In addition, the threshold scores for certain accuracy, sensitivity and specificity are provided online to give the confidence level of the spatial epitope identification. The web server can be accessed at http://lifecenter.sgst.cn/seppa/index.php. Batch query is supported.

We study the electronic structures and magnetic properties of Mn 2 CoZ ͑Z =Al,Ga,In,Si,Ge,Sn,Sb͒ compounds with Hg 2 CuTi-type structure using first-principles full-potential linearized-augmented plane-wave calculations. It is found that the compounds with Z = Al, Si, Ge, Sn, and Sb are half-metallic ferrimagnet. Experimentally, we successfully synthesized the Mn 2 CoZ ͑Z =Al,Ga,In,Ge,Sn,Sb͒ compounds. Using the x-ray diffraction method and Rietveld refinement, we confirm that these compounds form Hg 2 CuTi-type structure instead of the conventional L2 1 structure. Based on the analysis on the electronic structures, we find that there are two mechanisms to induce the minority-spin band gap near the Fermi level, but only the d-d band gap determines the final width of the band gap. The magnetic interaction is quite complex in these alloys. It is the hybridization between the Mn͑C͒ and Co atom that dominates the magnitude of magnetic moment of the Co atom and the sign of the Mn͑B͒-Co exchange interaction. The Mn 2 CoZ alloys follow the Slater-Pauling rule M H = N V − 24 with varying Z atom. It was further elucidated that the molecular magnetic moment M H increases with increasing valence concentration only by decreasing the antiparallel magnetic moment of Mn͑C͒, while the magnetic moments of Mn͑B͒ and Co are unaffected.

It is shown that a temperature window between the Curie temperatures of martensite and austenite phases around the room temperature can be obtained by a vacancy-tuning strategy in Mn-poor Mn 1-x CoGe alloys (0 ≤ x ≤ 0.050). Based on this, a martensitic transformation from paramagnetic austenite to ferromagnetic martensite with a large magnetization difference can be realized in this window. This gives rise to a magnetic-field-induced martensitic transformation and a large magnetocaloric effect in the Mn 1-x CoGe system. The decrease of the transformation temperature and of the thermal hysteresis of the transformation, as well as the stable Curie temperatures of martensite and austenite, are discussed on the basis of the Mn-poor Co-vacancy structure and the corresponding valence-electron concentration.

Magnetic properties and magnetic entropy change of the NaZn13-type La0.5Pr0.5Fe11.5Si1.5Cx compounds have been investigated. Both the lattice parameter and the Curie temperature increase linearly with increasing carbon concentration. The maximum hysteresis loss at TC reduces remarkably from 94.8J∕kg for x=0to23.1J∕kg for x=0.3 because of the weakening of the itinerant electron metamagnetic transition. However, the magnetic entropy change remains at the large values of 32.4J∕kgK for x=0 and 27.6J∕kgK for x=0.3 under a field change of 0–5T, which implies that a large magnetocaloric effect and a small hysteresis loss have been simultaneously achieved in the La0.5Pr0.5Fe11.5Si1.5Cx carbides.

Quaternary Heusler alloy Ni2(Mn,Fe)Ga has been studied systematically for the structure, martensitic transformation, and magnetic properties in two systems of Ni50.5Mn25−xFexGa24.5 and Ni50.4Mn28−xFexGa21.6. Substituting Fe for Mn up to about 70%, the pure L21 phase and the thermoelastic martensitic transformation still can be observed in these quaternary systems. Iron doping dropped the martensitic transformation temperature from 220 to 140 K, increased the Curie temperature from 351 to 429 K, and broadened the thermal hysteresis from about 7 to 18 K. Magnetic analysis revealed that Fe atoms contribute to the net magnetization of the material with a moment lower than that of Mn. The temperature dependence of magnetic-field-induced strains has been improved by this doping method.