The maximization of the network throughput ensuring free flow conditions in traffic and transportation networks: Breakdown minimization (BM) principle versus Wardrop’s equilibria

We have revealed general physical conditions for the maximization of thenetwork throughput at which free flow conditions are ensured, i.e., traffic breakdowncannot occur in the whole traffic or transportation network. A physical measure of thenetwork – network capacity is introduced that characterizes generalfeatures of the network with respect to the maximization of the network throughput. Thenetwork capacity allows us also to make a general proof of the deterioration of trafficsystem occurring when dynamic traffic assignment is performed in a network based on theclassical Wardrop’ user equilibrium (UE) and system optimum (SO) equilibrium.     

Prediction of cyclohexane-water distribution coefficient for SAMPL5 drug-like compounds with the QMPFF3 and ARROW polarizable force fields

We present the performance of blind predictions of water—cyclohexane distribution coefficients for 53 drug-like compounds in the SAMPL5 challenge by three methods currently in use within our group. Two of them utilize QMPFF3 and ARROW, polarizable force-fields of varying complexity, and the third uses the General Amber Force-Field (GAFF). The polarizable FF’s are implemented in an in-house MD package, Arbalest. We find that when we had time to parametrize the functional groups with care (batch 0), the polarizable force-fields outperformed the non-polarizable one. Conversely, on the full set of 53 compounds, GAFF performed better than both QMPFF3 and ARROW. We also describe the torsion-restrain method we used to improve sampling of molecular conformational space and thus the overall accuracy of prediction. The SAMPL5 challenge highlighted several drawbacks of our force-fields, such as our significant systematic over-estimation of hydrophobic interactions, specifically for alkanes and aromatic rings.     

Capillary electrophoresis and phenylboronic acid solid phase extraction for the determination of S‐adenosylmethionine/S‐adenosylhomocysteine ratio in human urine

An approach that allows direct analysis of the ratio of S‐adenosylmethionine (SAM) and S‐adenosylhomocysteine (SAH) by using CE is presented. The analytes were extracted on phenylboronic acid phase and eluted with 100 mmol/L HCl. CE separation of the analytes took place in the transient isotachophoresis mode with addition of NaCl and meglumine to the samples. The sensitivity (S/N = 3) and quantification limit (S/N = 10) of the method were 0.07 and 0.2 μmol/L, respectively, using a silica capillary with 50 μm internal diameter and 30.5 cm total length. The BGE was 0.02 mol/L Tris with 1 mol/L HCOOH (pH 2.2), and the separation voltage was 15–17 kV. Accuracy of SAM and SAH analysis in urine was 96 and 105%, respectively; interday precision for the SAM/SAH ratio was within 6%. The theoretical plate number exceeded a million. Total analysis time was 8.5 min.     

An insight into antimicrobial activity of the freshwater bryozoan Pectinatella magnifica

The antimicrobial activity of five crude extracts of the freshwater bryozoan Pectinatella magnifica (Leidy, 1851) was evaluated in vitro for the first time. P. magnifica acetone extract exhibited the highest antibacterial activity (minimum inhibitory concentrations (MIC) 0.004–0.350 mg/mL and MBC 0.007–0.500 mg/mL), while its methanol extract showed the most promising antifungal activity (MIC 0.03–0.12 mg/mL and MFC 0.06–0.25 mg/mL). Furthermore, at a concentration of 0.25 MIC, the methanol extract reduced biofilm formation of the bacterial strain Pseudomonas aeruginosa PAO1 in a considerable extent (59.14%). FTIR spectra of the most active extracts indicate the presence of carbonyl compounds, long-chain alcohols and/or sterols. According to the experimental data obtained, P. magnifica methanol extract may be considered as a good resource of novel natural products with potent antibiofilm activity against the bacterium well known for its resistance.     

A one-pot synthesis of a branched tertiary phosphine oxide from red phosphorus and 1-(tert-butyl)-4-vinylbenzene in KOH-DMSO: an unusually facile addition of P-centered nucleophiles to a weakly electrophilic double bond

Red phosphorus reacts with 1-(tert-butyl)-4-vinylbenzene in a superbase media (KOH-DMSO, 90-100 °C, 3 h) to give tris[4-(tert-butyl)phenethyl]phosphine oxide in 77% yield. Microwave activation of the reaction affords the phosphine oxide in 82% yield in 6 min.     

Generation and Characterization of the First Persistent Platinum(I)‐Centered Radical

The first persistent platinum(I)‐centered radical was generated by homolytic cleavage of a Pt?HgSiR₃ bond of a mercury‐substituted platinum(II) complex. The Pt^I radical was characterized by EPR spectroscopy, chemical trapping experiments, and density functional theory (DFT) calculations.     

Global Lie–Tresse theorem

We prove a global algebraic version of the Lie–Tresse theorem which states that the algebra of differential invariants of an algebraic pseudogroup action on a differential equation is generated by a finite number of rational-polynomial differential invariants and invariant derivations.     

A combinatorial formula for affine Hall–Littlewood functions via a weighted Brion theorem

We present a new combinatorial formula for Hall–Littlewood functions associated with the affine root system of type \({{\tilde{A}}}_{n-1}\), i.e., corresponding to the affine Lie algebra \({{\widehat{\mathfrak {sl}}}}_n\). Our formula has the form of a sum over the elements of a basis constructed by Feigin, Jimbo, Loktev, Miwa and Mukhin in the corresponding irreducible representation. Our formula can be viewed as a weighted sum of exponentials of integer points in a certain infinite-dimensional convex polyhedron. We derive a weighted version of Brion’s theorem and then apply it to our polyhedron to prove the formula.     

Multiple liquid bridges with non-smooth interfaces

We consider a coexistence of two axisymmetric liquid bridges LB_i and LB_m of two immiscible liquids i and m which are immersed in a third liquid (or gas) e and trapped between two smooth solid bodies with axisymmetric surfaces S₁, S₂ and free contact lines. Evolution of liquid bridges allows two different configurations of LB_i and LB_m with multiple (five or three) interfaces of non-smooth shape. We formulate a variational problem with volume constraints and present its governing equations supplemented by boundary conditions. We find a universal relationship between curvature of the interfaces and discuss the Neumann triangle relations at the singular curve where all liquids meet together.