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31.
32.
Molecular dynamics simulations of hexapeptides TFDWMK and LFPWMR; the highly conserved regions of Hox proteins Hox B1 and Hox B8, respectively, are carried out starting from extended structures to investigate their conformational space in water solution. In addition, we have studied TADWMK and TADAMK, where the aromatic residues Phenylalanine and Tryptophan were successively substituted for Alanine to investigate effects from the presence/absence of aromatic amino acids and interactions between them to folding behavior. The backbone of the hexapeptides in all simulations folds to a similar conformation found in experimental studies in solution. Intramolecular, hydrophobically driven interactions between the aromatic residues and internal hydrogen bonds are found to stabilize the conformations. 相似文献
33.
This paper investigates the self-improving integrability properties of the so-called mappings of finite distortion. Let K(x)1 be a measurable function defined on a domain ΩRn, n2, and such that exp(βK(x))Lloc1(Ω), β>0. We show that there exist two universal constants c1(n),c2(n) with the following property: Let f be a mapping in Wloc1,1(Ω,Rn) with |Df(x)|nK(x)J(x,f) for a.e. xΩ and such that the Jacobian determinant J(x,f) is locally in L1 log−c1(n)βL. Then automatically J(x,f) is locally in L1 logc2(n)βL(Ω). This result constitutes the appropriate analog for the self-improving regularity of quasiregular mappings and clarifies many other interesting properties of mappings of finite distortion. Namely, we obtain novel results on the size of removable singularities for bounded mappings of finite distortion, and on the area distortion under this class of mappings. 相似文献
34.
Pekka Tiikkainen Antti Poso Olli Kallioniemi 《Journal of computer-aided molecular design》2009,23(4):227-239
In this work, we calculated the pair wise chemical similarity for a subset of small molecules screened against the NCI60 cancer
cell line panel. Four different compound similarity calculation methods were used: Brutus, GRIND, Daylight and UNITY. The
chemical similarity scores of each method were related to the biological similarity data set. The same was done also for combinations
of methods. In the end, we had an estimate of biological similarity for a given chemical similarity score or combinations
thereof. The data from above was used to identify chemical similarity ranges where combining two or more methods (data fusion)
led to synergy. The results were also applied in ligand-based virtual screening using the DUD data set. In respect to their
ability to enrich biologically similar compound pairs, the ranking of the four methods in descending performance is UNITY,
Daylight, Brutus and GRIND. Combining methods resulted always in positive synergy within a restricted range of chemical similarity
scores. We observed no negative synergy. We also noted that combining three or four methods had only limited added advantage
compared to combining just two. In the virtual screening, using the estimated biological similarity for ranking compounds
produced more consistent results than using the methods in isolation. 相似文献
35.
Quasiconformal maps in metric spaces with controlled geometry 总被引:13,自引:0,他引:13
36.
Pekka Salminen Pekka Korhonen Jyrki Wallenius 《The Journal of the Operational Research Society》1989,40(3):299-302
In a recent paper we presented a test, based on pairwise preference information, to identify to which class of functions (linear, quasi-concave, or neither) a decision-maker's (implicit) value function belongs. In this note we investigate the power of the test. Some improvements to the test are also suggested. 相似文献
37.
Anneli Kruve Riin Rebane Karin Kipper Maarja-Liisa Oldekop Hanno Evard Koit Herodes Pekka Ravio Ivo Leito 《Analytica chimica acta》2015
This is the part I of a tutorial review intending to give an overview of the state of the art of method validation in liquid chromatography mass spectrometry (LC–MS) and discuss specific issues that arise with MS (and MS/MS) detection in LC (as opposed to the “conventional” detectors). The Part I briefly introduces the principles of operation of LC–MS (emphasizing the aspects important from the validation point of view, in particular the ionization process and ionization suppression/enhancement); reviews the main validation guideline documents and discusses in detail the following performance parameters: selectivity/specificity/identity, ruggedness/robustness, limit of detection, limit of quantification, decision limit and detection capability. With every method performance characteristic its essence and terminology are addressed, the current status of treating it is reviewed and recommendations are given, how to determine it, specifically in the case of LC–MS methods. 相似文献
38.
Prof. Pekka Pyykkö Dr. Wen‐Hua Xu 《Chemistry (Weinheim an der Bergstrasse, Germany)》2015,21(26):9468-9473
It has recently been suggested that the oxidation states of Ir run from the putative ?III in the synthesized solid Na3[Ir(CO)3] to the well‐documented +IX in the species IrO4+. Furthermore, [Ir(CO)3]3? was identified as an 18‐electron species. A closer DFT study now finds support for this picture: The orbitals spanned by the 6s,6p,5d orbitals of the iridium are all occupied. Although some have considerable ligand character, the deviations from 18 e leave the orbital symmetries unchanged. The isoelectronic systems from Os?IV to Au?I behave similarly, suggesting further possible species. To paraphrase Richard P. Feynmann “there is plenty of room at the bottom”. 相似文献
39.
Akram Dehnokhalaji Mojtaba Ghiyasi Pekka Korhonen 《The Journal of the Operational Research Society》2017,68(10):1279-1289
In this paper, we consider a resource allocation (RA) problem and develop an approach based on cost (overall) efficiency. The aim is to allocate some inputs among decision making units (DMUs) in such way that their cost efficiencies improve or stay unchanged after RA. We formulate a multi-objective linear programming problem using two different strategies. First, we propose an RA model which keeps the cost efficiencies of units unchanged. This is done assuming fixed technical and allocative efficiencies. The approach is based on the assumption that the decision maker (DM) may not have big changes in the structure of DMUs within a short term. The second strategy does not impose any restrictions on technical and allocative efficiencies. It guarantees that none of the cost efficiencies of DMUs get worse after RA, and the improvement for units is possible if it is feasible and beneficial. Two numerical examples and an empirical illustration are also provided. 相似文献
40.
Pekka Kekäläinen Mikko Voutilainen Antti Poteri Pirkko Hölttä Aimo Hautojärvi Jussi Timonen 《Transport in Porous Media》2011,87(1):125-149
A model transport system is considered in which a pulse of tracer molecules is advected along a flow channel with porous walls.
The advected tracer thus undergoes diffusion, matrix-diffusion, inside the walls, which affects the breakthrough curve of
the tracer. Analytical solutions in the form of series expansions are derived for a number of situations which include a finite
depth of the porous matrix, varying aperture of the flow channel, and longitudinal diffusion and Taylor dispersion of the
tracer in the flow channel. Novel expansions for the Laplace transforms of the concentration in the channel facilitated closed-form
expressions for the solutions. A rigorous result is also derived for the asymptotic form of the breakthrough curve for a finite
depth of the porous matrix, which is very different from that for an infinite matrix. A specific experimental system was created
for validation of matrix-diffusion modeling for a matrix of finite depth. A previously reported fracture-column experiment
was also modeled. In both cases model solutions gave excellent fits to the measured breakthrough curves with very consistent
values for the diffusion coefficients used as the fitting parameters. The matrix-diffusion modeling performed could thereby
be validated. 相似文献