Search results for " CLUSTER"
showing 10 items of 2162 documents
A Projection Pursuit Algorithm for Preference Data
2018
In the framework of preference rankings, the interest can lie in finding which predictors and which interactions are able to explain the observed preference structures. The last years have seen a remarkable owering of works about the use of decision tree for clustering preference vectors. As a matter of fact, decision trees are useful and intuitive, but they are very unstable: small perturbations bring big changes. This is the reason why it could be necessary to use more stable procedures in order to clustering ranking data. In this work, following the idea of Bolton (2003), a Projection Pursuit (PP) clustering algorithm for preference data will be proposed in order to extract useful inform…
Potent Inhibitor of Human Trypsins from the Aeruginosin Family of Natural Products
2021
Funding Information: We would like to thank A. Löfhjelm and L. Saari for excellent technical assistance. This work was supported by a Sigrid Jusélius Foundation grant to H.K. and the Academy of Finland funding (321809) to T.S. We would also like to thank the Erkko Foundation and Nordforsk Nordic center of Excellency NordAqua (project number #82845) and University of Helsinki’s Doctoral Programme in Microbiology and Biotechnology funding to M.N.A. D.O.A. was supported by a postdoctoral research fellowship from the São Paulo Research Foundation (FAPESP #2018/01563-2). We thank Biocenter Kuopio for the use of their facilities for molecular modeling and MD simulations. We thank the DNA Sequenci…
Benchmark Study for the Cysteine-Histidine Proton Transfer Reaction in a Protein Environment: Gas Phase, COSMO, QM/MM Approaches.
2015
Proton transfer reactions are of crucial interest for the investigation of proteins. We have investigated the accuracy of commonly used quantum chemical methods for the description of proton transfer reactions in different environments (gas phase, COSMO, QM/MM) using the proton transfer between the catalytic dyad residues cysteine 145 and histidine 41 of SARS coronavirus main protease as a case study. The test includes thermodynamic, kinetic, and structural properties. The study comprises computationally demanding ab initio approaches (HF, CC2, MP2, SCS-CC2, SCS-MP2, CCSD(T)), popular density functional theories (BLYP, B3LYP, M06-2X), and semiempirical methods (MNDO/d, AM1, RM1, PM3, PM6). …
Influence of structure on the polarizability of hydrated methane sulfonic acid clusters
2015
Abstract: The relationship between polarizability and structure is investigated in methane sulfonic acid (MSA) and in 36 hydrated MSA clusters. The polarizabilities are calculated at B3LYP and MP2 level and further partitioned into molecular contributions using classic and iterative Hirshfeld methods. The differences in the two approaches for partitioning of polarizabilities are thoroughly analyzed. The polarizabilities of the molecules are found to be influenced in a systematic way by the hydrogen bond network in the clusters, proton transfer between MSA and water molecules, and weak interactions between water molecules and the methyl group of MSA.
Ab initio limits of atomic nuclei
2019
We predict the limits of existence of atomic nuclei, the proton and neutron drip lines, from the light through medium-mass regions. Starting from a chiral two- and three-nucleon interaction with good saturation properties, we use the valence-space in-medium similarity renormalization group to calculate ground-state and separation energies from helium to iron, nearly 700 isotopes in total. We use the available experimental data to quantify the theoretical uncertainties for our ab initio calculations towards the drip lines. Where the drip lines are known experimentally, our predictions are consistent within the estimated uncertainty. For the neutron-rich sodium to chromium isotopes, we provid…
A Constructive Arboricity Approximation Scheme
2020
The arboricity \(\varGamma \) of a graph is the minimum number of forests its edge set can be partitioned into. Previous approximation schemes were nonconstructive, i.e., they approximate the arboricity as a value without computing a corresponding forest partition. This is because they operate on pseudoforest partitions or the dual problem of finding dense subgraphs.
Relativistic coupled-cluster calculations on XeF6: Delicate interplay between electron-correlation and basis-set effects
2015
A systematic relativistic coupled-cluster study is reported on the harmonic vibrational frequencies of the O(h), C(3v), and C(2v) conformers of XeF6, with scalar-relativistic effects efficiently treated using the spin-free exact two-component theory in its one-electron variant (SFX2C-1e). Atomic natural orbital type basis sets recontracted for the SFX2C-1e scheme have been shown to provide rapid basis-set convergence for the vibrational frequencies. SFX2C-1e as well as complementary pseudopotential based computations consistently predicts that both O(h) and C(3v) structures are local minima on the potential energy surface, while the C(2v) structure is a transition state. Qualitative disagre…
ChemInform Abstract: An ab initio CI Study on the Rotational Barrier of the Allyl Anion.
1986
All-electron and pseudopotential non-empirical calculations have been performed on C 2v and C s (syn, anti) allyl anion conformations. Using a double-zeta valence-shell basis set within the Epstein-Nesbet definition of the unperturbed Hamiltonian, a value about 19 kcal/mol is found for the barrier to rotation of the allyl anion. This value is the theoretical value obtained with greater accuracy, and the lowest one for the rotational barrier.
On the collision property of chaotic iterations based post-treatments over cryptographic pseudorandom number generators
2018
International audience; There is not a proper mathematical definition of chaos, we have instead a quite big amount of definitions, each of one describes chaos in a more or less general context. Taking in account this, it is clear why it is hard to design an algorithm that produce random numbers, a kind of algorithm that could have plenty of concrete appliceautifat (anul)d bions. However we must use a finite state machine (e.g. a laptop) to produce such a sequence of random numbers, thus it is convenient, for obvious reasons, to redefine those aimed sequences as pseudorandom; also problems arise with floating point arithmetic if one wants to recover some real chaotic property (i.e. propertie…
Further results on generalized centro-invertible matrices
2019
[EN] This paper deals with generalized centro-invertible matrices introduced by the authors in Lebtahi et al. (Appl. Math. Lett. 38, 106¿109, 2014). As a first result, we state the coordinability between the classes of involutory matrices, generalized centro-invertible matrices, and {K}-centrosymmetric matrices. Then, some characterizations of generalized centro-invertible matrices are obtained. A spectral study of generalized centro-invertible matrices is given. In addition, we prove that the sign of a generalized centro-invertible matrix is {K}-centrosymmetric and that the class of generalized centro-invertible matrices is closed under the matrix sign function. Finally, some algorithms ha…