In a series of publications the Cummings-Stell model (CSM), for a binary mixture of associative fluids with steric effects, has been solved analytically using the Percus-Yevick approximation (PYA). The solution consists in a square well potential of width w, whose center is placed into the hard sphere shell (r < σ): at L = σ/n (n = 1, . . . , 4). This paper presents a general solution, for any ...

The two-layered ONIOM(B3LYP:MNDO) method has been used to investigate the hydrolytical mechanism of matrix metalloproteinases (MMPs), a large family of zinc-dependent endopeptidases capable of degrading a wide range of macromolecules of the extracellular matrix. Human stromelysin-1 (MMP-3) was chosen as a physiologically important member of the MMP family. As a structural reference, X-ray data ...

Within the extended receptor cycle of peroxisomal matrix import, the function of the import receptor Pex5p comprises cargo recognition and transport. While the C-terminal half (Pex5p-C) is responsible for PTS1 binding, the contribution of the N-terminal half of Pex5p (Pex5p-N) to the receptor cycle has been less clear. Here we demonstrate, using different techniques, that in Saccharomyces cerev...

The question of Fermi liquid vs. non–Fermi liquid behavior induced by strong correlations is one of the prominent problems in metallic local moment systems. As standard models for such systems, the SU(N)×SU(M) Anderson impurity models exhibit both Fermi liquid and non–Fermi liquid behavior, depending on their symmetry. Using an auxiliary boson method, we present a generally applicable scheme to...

Transfer learning as a new machine learning paradigm has gained increasing attention lately. In situations where the training data in a target domain are not sufficient to learn predictive models effectively, transfer learning leverages auxiliary source data from other related source domains for learning. While most of the existing works in this area only focused on using the source data with t...

This paper describes algorithms for nonnegative matrix factorization (NMF) with the β-divergence (β-NMF). The β-divergence is a family of cost functions parametrized by a single shape parameter β that takes the Euclidean distance, the Kullback-Leibler divergence and the Itakura-Saito divergence as special cases (β = 2, 1, 0 respectively). The proposed algorithms are based on a surrogate auxilia...

We present a formalism that explicitly unifies the commonly used Nakajima-Zwanzig approach for reduced density matrix dynamics with the more versatile Mori theory in the context of nonequilibrium dynamics. Employing a Dyson-type expansion to circumvent the difficulty of projected dynamics, we obtain a self-consistent equation for the memory kernel which requires only knowledge of normally evolv...

In this work we consider the problem of learning a positive semidefinite kernel matrix from relative comparisons of the form: “object A is more similar to object B than it is to C”, where comparisons are given by humans. Existing solutions to this problem assume many comparisons are provided to learn a high quality kernel. However, this can be considered unrealistic for many real-world tasks si...

We have successfully extended our implicit hybrid finite element/volume solver to flows involving two immiscible fluids. The solver is based on the segregated pressure correction or projection method on staggered unstructured hybrid meshes. An intermediate velocity field is first obtained by solving the momentum equations with the matrix-free implicit cell-centered finite volume method. The pre...