Data center energy efficient resource scheduling

The information and communication technology (ICT) sector has grown exponentially in the recent years. An essential component of the ICT organizations is constituted by the data centers that are densely populated with redundant servers and communicational links to ensure the provision of 99.99 % availability of services; a fact responsible for the heavy energy consumption by data centers. For energy economy, the redundant elements can be powered off based on the current workload within the data center. We propose a Data Center-wide Energy-Efficient Resource Scheduling framework (DCEERS) that schedules data center resources according to the current workload of the data center. Minimum subset of resources to service the current workload are calculated by solving the Minimum Cost Multi Commodity Flow (MCMCF) using the Benders decomposition algorithm. The Benders decomposition algorithm is scalable: it solves the MCMCF problem in linear time for large data center environments. Our simulated results depict that DCEERS achieves better energy efficiency than the previous data center resource scheduling methodologies.     

Driving and retarding forces in a chemical reaction

The reaction force F(ξ) is the negative gradient of the potential energy of a chemical process along the intrinsic reaction coordinate ξ. We extend the rigorous concept of F(ξ) to the “activation strain model” of Bickelhaupt et al., to formulate the “strain” force F _str(ξ) that retards a reaction and the “interaction” force F _int(ξ) that drives it. These are investigated for a group of Diels-Alder cycloadditions. The results fully support the interpretation of the minimum of F(ξ) as defining the beginning of the transition from deformed reactants to eventual products.     

Five new species of Solanum section Geminata (Solanaceae) from South America

Five new species of South AmericanSolanum are described:S. morii from French Guiana,S. superbum andS. tumescens from Bolivia,S. platycypellon from southern Bolivia and northern Argentina andS. gertii from southeastern Brazil. An illustration and distribution map for each species is provided and relationships to close relatives are discussed.     

Spin-flip reactions of Zr + C2H6 researched by relativistic density functional theory

Density functional theory (DFT) with relativistic corrections of zero-order regular approximation (ZORA) has been applied to explore the reaction mechanisms of ethane dehydrogenation by Zr atom with triplet and singlet spin-states. Among the complicated minimum energy reaction path, the available states involves three transition states (TS), and four stationary states (1) to (4) and one intersystem crossing with spin-flip (marked by ?): ³ Zr + C ₂ H ₆ → ³ Zr-CH ₃ -CH ₃ ( ³ 1) → ³ TS _1/2 → ³ ZrH-CH ₂ -CH ₃ ( ³ 2) → ³ TS _2/3 ? ¹ ZrH₂-CH₂ = CH₂ ( ¹ 3) → ¹ TS _3/4 → ¹ ZrH ₃ -CH = CH ₂ ( ¹ 4). The minimum energy crossing point is determined with the help of the DFT fractional-occupation-number (FON) approach. The spin inversion leads the reaction pathway transferring from the triplet potential energy surface (PES) to the singlet’s accompanying with the activation of the second C-H bond. The overall reaction is calculated to be exothermic by about 231 kJ mol^?1. Frequency and NBO analysis are also applied to confirm with the experimental observed data.

Prodrugs of fumarate esters for the treatment of psoriasis and multiple sclerosis—a computational approach

Density functional theory (DFT) calculations at B3LYP/6-31 G (d,p) and B3LYP/6-311?+?G(d,p) levels for the substituted pyridine-catalyzed isomerization of monomethyl maleate revealed that isomerization proceeds via four steps, with the rate-limiting step being proton transfer from the substituted pyridinium ion to the C=C double bond in INT1. In addition, it was found that the isomerization rate (maleate to fumarate) is solvent dependent. Polar solvents, such as water, tend to accelerate the isomerization rate, whereas apolar solvents, such as chloroform, act to slow down the reaction. A linear correlation was obtained between the isomerization activation energy and the dielectric constant of the solvent. Furthermore, linearity was achieved when the activation energy was plotted against the pK _a value of the catalyst. Substituted-pyridine derivatives with high pK _a values were able to catalyze isomerization more efficiently than those with low pK _a values. The calculated relative rates for prodrugs 1–6 were: 1 (406.7), 2 (7.6?×?10⁶), 3 (1.0), 4 (20.7), 5 (13.5) and 6 (2.2?×?10³). This result indicates that isomerizations of prodrugs 1 and 3–5 are expected to be slow and that of prodrugs 2 and 6 are expected to be relatively fast. Hence, prodrugs 2 and 3–5 have the potential to be utilized as prodrugs for the slow release of monomethylfumarate in the treatment of psoriasis and multiple sclerosis.

QTL mapping for salt tolerance and domestication-related traits in Vigna marina subsp. oblonga,a halophytic species

Key message

QTL mapping in F ₂ population [ V. luteola × V. marina subsp. oblonga ] revealed that the salt tolerance in V. marina subsp. oblonga is controlled by a single major QTL.

Abstract

The habitats of beach cowpea (Vigna marina) are sandy beaches in tropical and subtropical regions. As a species that grows closest to the sea, it has potential to be a gene source for breeding salt-tolerant crops. We reported here for the first time, quantitative trait loci (QTLs) mapping for salt tolerance in V. marina. A genetic linkage map was constructed from an F₂ population of 120 plants derived from an interspecific cross between V. luteola and V. marina subsp. oblonga. The map comprised 150 SSR markers. The markers were clustered into 11 linkage groups spanning 777.6 cM in length with a mean distance between the adjacent markers of 5.59 cM. The F_2:3 population was evaluated for salt tolerance under hydroponic conditions at the seedling and developmental stages. Segregation analysis indicated that salt tolerance in V. marina is controlled by a few genes. Multiple interval mapping consistently identified one major QTL which can explain about 50 % of phenotypic variance. The flanking markers may facilitate transfer of the salt tolerance allele from V. marina subsp. oblonga into related Vigna crops. The QTL for domestication-related traits from V. marina are also discussed.     

New variety and nomenclatural changes in neotropical Gaultheria (ericaceae)

Gaultheria sclerophylla var.hirsuta Luteyn from Ecuador is described, illustrated, and discussed, and the following new combinations are validated:Gaultheria buxifolia var.elassantha (A. C. Smith) Luteyn,G. buxifolia var.secunda (E. J. Remy) Luteyn,G. lanigera var. rufolanata (Sleumer) Luteyn,G. strigosa var.revoluta (A. C. Smith) Luteyn,G. eriophylla var.mucronata (E. J. Remy) Luteyn,G. alnifolia var.grata (A. C. Smith) Luteyn,G. serrata (Vell. Conc.) Sleumer ex Kinoshita-Gouvêa.     

Nickel/zinc-catalyzed decarbonylative addition of anhydrides to alkynes: A DFT study

Density functional theory (DFT) was used to investigate the nickel- or nickel(0)/zinc- catalyzed decarbonylative addition of phthalic anhydrides to alkynes. All intermediates and transition states were optimized completely at the B3LYP/6-31+G(d,p) level. Calculated results indicated that the decarbonylative addition of phthalic anhydrides to alkynes was exergonic, and the total free energy released was ?87.6 kJ mol^?1. In the five-coordinated complexes M4a and M4b, the insertion reaction of alkynes into the Ni-C bond occurred prior to that into the Ni-O bond. The nickel(0)/zinc-catalyzed decarbonylative addition was much more dominant than the nickel-catalyzed one in whole catalytic decarbonylative addition. The reaction channel CA→M1'→T1'→M2'→T2'→M3a'→M4a'→T3a1'→M5a1' →T4a1'→M6a'→P was the most favorable among all reaction pathways of the nickel- or nickel(0)/zinc- catalyzed decarbonylative addition of phthalic anhydrides to alkynes. And the alkyne insertion reaction was the rate-determining step for this channel. The additive ZnCl₂ had a significant effect, and it might change greatly the electron and geometry structures of those intermediates and transition states. On the whole, the solvent effect decreased the free energy barriers.

New taxa and combinations in Malvastrum A. Gray (Malvaceae: Malveae)

The genusMalvastrum A. Gray is interpreted to include 22 taxa in 14 species. Seven taxa are here described as new, namely:M. americanum var.stellatum,M. tomentosum subsp.pautense,M. bicuspidatum subsp.campanulatum,M. bicuspidatum subsp.oaxacanum, M. bicuspidatum subsp.tumidum var.tumidum, M. bicuspidatum subsp.tumidum var.glabrum, andM. coromandelianum subsp.fryxellii. In addition, two new combinations are proposed, namely:M. tomentosum andM. coromandelianum subsp.capitato-spicatum.     

Revision of Plerandra (Araliaceae). I. A synopsis of the genus with an expanded circumscription and a new infrageneric classification

Phylogenetic studies have demonstrated that Schefflera, the largest genus of Araliaceae, is grossly polyphyletic, comprising five distinct clades within the family. In an effort to establish monophyletic genera among the elements that currently comprise Schefflera, the genus Plerandra is expanded to encompass all of the members of one of these clades. In this synoptical revision, a new infrageneric classification is presented (along with a key) in which six subgenera are recognized. Four of these subgenera are newly described (Plerandra subgenera Canacoschefflera, Costatae, Gabriellarum, and Veilloniorum) and a fifth represents a new combination (Plerandra subg. Dizygotheca). A total of 33 species (one with two subspecies) are accepted, one of which is newly described (P. veilloniorum), and 22 new combinations are made (P. actinostigma, P. baillonii, P. cabalionii, P. costata, P. crassipes, P. elegantissima, P. elongata, P. emiliana, P. gabriellae, P. leptophylla, P. nono, P. osyana, P. osyana subsp. toto, P. pachyphylla, P. pancheri, P. plerandroides, P. polydactylis, P. reginae, P. seemanniana, P. tannae, P. vanuatua, P. veitchii). Neotypes are provided for six accepted names and one heterotypic synonym, and lectotypes are designated for 13 accepted names and 16 heterotypic synonyms. For each accepted species, full synonymy is provided along with geographic range and notes.     

Nomenclatural changes in Myrteola and Myrceugenia (Myrtaceae)

The following new combinations are made:Myrteola phylicoides (Benth.) Landrum,Myrteola phylicoides var.glabrata (Berg) Landrum,Myrceugenia alpigena var.fuliginea (Berg) Landrum,Myrceugenia ovata var.regnelliana (Berg) Landrum, andMyrceugenia pilotantha var.nothorufa (Legrand) Landrum.     

Synthesis of some quinolinyl chalcone analogues and investigation of their anticancer and synergistic anticancer effect with doxorubicin

Two derivatives of 2-(4-acetylanilino)quinolines (IIIa, b) were synthesized as scaffolds for synthesis of open chalcone analogues (Va-f) through Claisen-Schmidt condensation with a set of aromatic aldehydes (IVa-d). Derivatives (Va, b) were further manipulated into cyclic ??,??-unsaturated ketones by Michael-addition of acetylacetone and ethylacetoacetate affording derivatives (VI?CVII). Deethoxycarboxylation of derivatives (VIIa, b) afforded cyclohexenons (VIIIa, b) allowing formation of a mini library of ??,??-unsaturated ketones for screening their anticancer and synergistic anticancer effect with doxorubicin using colon cancer cell line (Caco-2). Two open enones, (Vb) and (Ve), showed significant anticancer activity with IC₅₀ of 5.0 and 2.5 ??M respectively. Only one cyclic enone, (VIa) showed synergistic anticancer activity with doxorubicin at 10 ??M.     

New species and combinations in neotropical Lecythidaceae

Lecythis barnebyi Mori andCorythophora amapaensis Pires ex Mori & Prance are described and the following new combinations are coined:Lecythis brancoensis (R. Knuth) Mori,L. schwackei (R. Knuth) Mori,L. alutacea (A. C. Smith) Mori,L. lurida (Miers)Mori, L. holcogyne (Sandwith)Mori, L. corrugata Poiteau subsp.rosea (Spruce ex Berg) Mori, andCorythophora labriculata (Eyma) Mori & Prance.     

Perspectives on the reaction force constant

A synchronous, concerted chemical process is rigorously divided by the reaction force F(R), the negative gradient of V(R), into “reactant” and “product” regions which are dominated by structural changes and an intervening “transition” region which is electronically intensive. The reaction force constant κ(R), the second derivative of V(R), is negative throughout the transition region, not just at the nominal transition state, at which κ(R) has a minimum. This is consistent with experimental evidence that there is a transition region, not simply a specific point. We show graphically that significant nonsynchronicity in the process is associated with the development of a maximum of κ(R) in the transition region, which increases as the process becomes more nonsynchronous. (We speculate that for a nonconcerted process this maximum is actually positive.) Thus, κ(R) can serve as an indicator of the level of nonsynchronicity.

Photophysics of novel coumarin-labeled depsipeptides in solution: sensing interactions with SDS micelle via TICT model

N-Acylbenzotriazoles enable the synthesis (69–92 % yield) of blue to green fluorescent coumarin-labeled depsidipeptides 8a–f (quantum yields 0.004–0.97) and depsitripeptides 12a–d (quantum yields 0.02–0.96). Detailed photophysical studies of fluorescent coumarin-labeled depsipeptides 8a–f and 12a–d are reported for both polar protic and polar aprotic solvents. 7-Methoxy and 7-diethylaminocoumarin-3-ylcarbonyl depsipeptides 8c,f and 12d are highly solvent sensitive. These highly fluorescent compounds could be useful for peptide assays. Further photophysical studies of 7-diethylaminocoumarin-labeled depsipeptides 8c,12d within the micellar microenvironment of SDS reflect their ability to bind with the biological membrane, suggesting potential applications in the fields of bio- and medicinal chemistry.     

Enhanced β-turn conformational stability of tripeptides containing ΔPhe in cis over trans configuration

Conformations of three pairs of dehydropeptides with the opposite configuration of the ΔPhe residue, Boc-Gly-Δ^Z/EPhe-Phe-p-NA (Z- p -NA and E- p -NA), Boc-Gly-Δ^Z/EPhe-Phe-OMe (Z-OMe and E-OMe), and Boc-Gly-Δ^Z/EPhe-Phe-OH (Z-OH and E-OH) were compared on the basis of CD and NMR studies in MeOH, TFE, and DMSO. The CD results were used as the additional input data for the NMR-based calculations of the detailed solution conformations of the peptides. It was found that Z- p -NA, E- p -NA, Z-OMe, and Z-OH adopt the β-turn conformations and E-OMe and E-OH are unordered. There are two overlapping type III β-turns in Z- p -NA, type II’ β-turn in E- p -NA, and type II β-turn in Z-OMe and Z-OH. The results obtained indicate that in the case of methyl esters and peptides with a free carboxyl group, Δ^ZPhe is a much stronger inducer of ordered conformations than Δ^EPhe. It was also found that temperature coefficients of the amide protons are not reliable indicators of intramolecular hydrogen bonds donors in small peptides.     

New genera and species of ericaceae (Vaccinieae) from Costa Rica and Panama

Two new monotypic genera,Didonica andUtleya, are described, withD. pendula from Panama andU. costaricensis from Costa Rica.Disterigma trimera (Panama),D. utleyorum (Costa Rica, Panama, Colombia, and Ecuador),Lateropora santafeensis (Panama),Lysiclesia panamensis (Panama),Macleania talamancensis (Costa Rica),Themistoclesia costaricensis (Costa Rica) andT. horquetensis (Panama),Vaccinium costaricense andV. orosiense (both from Costa Rica) and V.jefense (Panama) are all described as new. New combinations are provided for the PanamanianVaccinium floccosum (=Symphysia floccosa) and the West IndianVaccinium racemosum (=Symphysia racemosa). Keys are provided for the Central American species ofDisterigma andThemistoclesia, the species ofLateropora andLysiclesia, and the Costa Rican and Panamanian species ofVaccinium. Six new species are illustrated.     

New taxa from the Venezuelan Guayana

Seven new taxa, mainly from the Guayana Highland of Venezuela, are described. These include four new species (Cottendorfia atrorosea, Navia emergens, Navia ovoidea, and Pitcairnia nematophora) and one new variety (Cottendorfia brachyphylla var. angustior) of Bromeliaceae, one new species (Swartzia cowanii) of Leguminosae, and one new species (Marlierea pudica) of Myrtaceae.     

Synthesis of modified fragments of fibrinogen and their effect on the activity of proteolytic enzymes

New analogues of the Gly-Pro-Arg and Arg-Gly-Asp fragments of fibrinogen were synthesized: Gly-Pro-Arg-Pro (I), Gly-Pro-Arg-Pro-Met-OMe (II), Gly-Pro-Arg-Pro-Phe (III), Gly-Pro-Arg-Pro-Asp (IV), Gly-Pro-Arg-Pro-Glu (V), and Arg-Asn-Trp-Asp (VI). Their effect on the activity of proteases of various types was studied with the method of lysis of fibrin plates. All the peptides were found to inhibit plasmin activity (by 60–85%) and the γ-subunit of nerve growth factor (by 55–93%). Tetrapeptide (VI) proved to be an effective inhibitor of tissue activator of plasminogen and the γ-subunit of nerve growth factor (by 96 and 93%, respectively). The peptides exerted practically no effect on the activity of urokinase and moderately inhibited the activity of streptokinase [(III), IV), and (VI)], papain [(I), (II), IV), and (VI)], subtilisin [(V) and (VI)], α-chymotrypsin [(III), (V), and VI)], and Bacillus subtilis metalloprotease (VI). They inhibit trypsin [except for (I) and (III)] when applied on fibrin plates at a concentration of 1 × 10^?2 M, while, at the concentration of 1 × 10^?3 M, (I) and (II) induced an increase in proteolytic activity by 35 and 47%, respectively.     

Mono- and digalactosyldiacylglycerols: potent nitric oxide inhibitors from the marine microalga Nannochloropsis granulata

Chemical investigation of a marine microalga, Nannochloropsis granulata, led to the isolation of four digalactosyldiacylglycerols namely, (2S)-1-O-eicosapentaenoyl-2-O-palmitoyl-3-O-(β-d-galactopyranosyl-6-1α-d-galactopyranosyl)-glycerol (1), (2S)-1-O-eicosapentaenoyl-2-O-palmitoleoyl-3-O-(β-d-galactopyranosyl-6-1α-d-galactopyranosyl)-glycerol (2), (2S)-1-O-eicosapentaenoyl-2-O-myristoyl-3-O-(β-d-galactopyranosyl-6-1α-d-galactopyranosyl)-glycerol (3), and (2S)-1,2-bis-O-eicosapentaenoyl-3-O-(β-d-galactopyranosyl-6-1α-d-galactopyranosyl)-glycerol (4), together with their monogalactosyl analogs (5–8). Among the isolated galactolipids 2 and 3 were new natural products. Complete stereochemistry of 1, 4, 5, 7, and 8 was determined for the first time by both spectroscopic techniques and classical degradation methods. Both mono- and digalactosyldiacylglycerols isolated from N. granulata possessed strong nitric oxide (NO) inhibitory activity against lipopolysaccharide-induced NO production in RAW264.7 macrophage cells through downregulation of inducible nitric oxide synthase expression indicating the possible use as anti-inflammatory agents.