Artificial Accelerators of the Molecular Chaperone Hsp90 Facilitate Rate‐Limiting Conformational Transitions

The molecular chaperone Hsp90 undergoes an ATP‐driven cycle of conformational changes in which large structural rearrangements precede ATP hydrolysis. Well‐established small‐molecule inhibitors of Hsp90 compete with ATP‐binding. We wondered whether compounds exist that can accelerate the conformational cycle. In a FRET‐based screen reporting on conformational rearrangements in Hsp90 we identified compounds. We elucidated their mode of action and showed that they can overcome the intrinsic inhibition in Hsp90 which prevents these rearrangements. The mode of action is similar to that of the co‐chaperone Aha1 which accelerates the Hsp90 ATPase. However, while the two identified compounds influence conformational changes, they target different aspects of the structural transitions. Also, the binding site determined by NMR spectroscopy is distinct. This study demonstrates that small molecules are capable of triggering specific rate‐limiting transitions in Hsp90 by mechanisms similar to those in protein cofactors.     

Challenges in the use of density functional theory to examine catalysis by M‐doped ceria surfaces

For CeO₂ or M‐doped CeO₂ catalysts, reliable energetics associated with surface reactivity requires accurate representation of oxidized and reduced metal states. Density functional theory (DFT) is used extensively for metals and metal oxides; however, for strongly correlated electron materials, conventional DFT fails to predict both qualitative and quantitative properties. This is the result of a localized electron self‐interaction error that is inherit to DFT. DFT+U has shown promise in correcting energetic errors due to the self‐interaction error, however, its transferability across processes relevant to surface catalysis remains unclear. Hybrid functionals, such as HSE06, can also be used to correct this self‐interaction error. These hybrid functionals are computationally intensive, and especially demanding for periodic surface slab models. This perspective details the challenges in representing the energetics of M‐doped ceria catalyzed processes and examines using DFT extensions to model the localized electronic properties. © 2013 Wiley Periodicals, Inc.     

15N216O在1650-3450 cm-1的高分辨红外光谱

采用傅里叶变换红外光谱仪记录了富含¹⁵N₂¹⁶O同位素的一氧化二氮样品在1650-3450 cm^-1波段的高分辨振转光谱,得到了该同位素分子超过7300吸收谱线位置的实验值,经分析实验精确度好于5.0×10^-4 cm^-1. 基于有效哈密顿量模型预测和带带转动分析,确定了所有吸收线的归属;获得了29个新吸收带的振转光谱参数,并优化了其他44个吸收带的光谱参数值. 并且发现有效哈     

16Mn钢在不同条件下的疲劳行为研究

对截面为3 mm×3mm的16Mn钢试件在空气和3.5%NaCl溶液中分别进行疲劳试验,获得了S-N曲线,并对疲劳试样表面和断口形貌进行了观察.结果表明:与空气相比,3.5%NaCl腐蚀溶液使16Mn钢的疲劳强度显著降低;在空气中疲劳试样只有一个萌生于试样表面基体的裂纹源,而在3.5%NaCl溶液中一般有多个裂纹源,而...     

On minimal disjoint degenerations of modules over tame path algebras

For representations of tame quivers the degenerations are controlled by the dimensions of various homomorphism spaces. Furthermore, there is no proper degeneration to an indecomposable. Therefore, up to common direct summands, any minimal degeneration from M to N is induced by a short exact sequence 0→U→M→V→0 with indecomposable ends that add up to N. We study these ‘building blocs’ of degenerations and we prove that the codimensions are bounded by two. Therefore, a quiver is Dynkin resp. Euclidean resp. wild iff the codimension of the building blocs is one resp. bounded by two resp. unbounded. We explain also that for tame quivers the complete classification of all the building blocs is a finite problem that can be solved with the help of a computer.     

Commuting graphs of matrices over semirings

We calculate diameters and girths of commuting graphs of the set of all nilpotent matrices over a semiring, the group of all invertible matrices over a semiring, and the full matrix semiring.     

Inequalities for Gondran-Minoux rank and idempotent semirings

The rank-sum, rank-product, and rank-union inequalities for Gondran-Minoux rank of matrices over idempotent semirings are considered. We prove these inequalities for matrices over quasi-selective semirings without zero divisors, which include matrices over the max-plus semiring. Moreover, it is shown that the inequalities provide the linear algebraic characterization for the class of quasi-selective semirings. Namely, it is proven that the inequalities hold for matrices over an idempotent semiring S without zero divisors if and only if S is quasi-selective. For any idempotent semiring which is not quasi-selective it is shown that the rank-sum, rank-product, and rank-union inequalities do not hold in general. Also, we provide an example of a selective semiring with zero divisors such that the rank-sum, rank-product, and rank-union inequalities do not hold in general.     

Graph spectra in Computer Science

In this paper, we shall give a survey of applications of the theory of graph spectra to Computer Science. Eigenvalues and eigenvectors of several graph matrices appear in numerous papers on various subjects relevant to information and communication technologies. In particular, we survey applications in modeling and searching Internet, in computer vision, data mining, multiprocessor systems, statistical databases, and in several other areas. Some related new mathematical results are included together with several comments on perspectives for future research. In particular, we claim that balanced subdivisions of cubic graphs are good models for virus resistent computer networks and point out some advantages in using integral graphs as multiprocessor interconnection networks.