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https://www.readbyqxmd.com/read/27583807/validation-of-a-database-of-formation-enthalpies-and-of-mid-level-model-chemistries
#1
J M Simmie, J N Sheahan
In order to test new procedures for the calculation of basic molecular properties, a properly validated database and computational method appropriate to the range of species at hand is essential. Here formation enthalpies of chemical species CmHnNpOq from their constituent atoms are computed by midlevel composite model chemistries in order to check the contents of the best established and most accurate database, ATcT. Once discrepancies are identified alternative independent procedures and/or higher level model chemistries, which include CCSDT(Q) calculations, are employed to resolve the problems...
September 22, 2016: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/27276939/toward-a-w4-f12-approach-can-explicitly-correlated-and-orbital-based-ab-initio-ccsd-t-limits-be-reconciled
#2
Nitai Sylvetsky, Kirk A Peterson, Amir Karton, Jan M L Martin
In the context of high-accuracy computational thermochemistry, the valence coupled cluster with all singles and doubles (CCSD) correlation component of molecular atomization energies presents the most severe basis set convergence problem, followed by the (T) component. In the present paper, we make a detailed comparison, for an expanded version of the W4-11 thermochemistry benchmark, between, on the one hand, orbital-based CCSD/AV{5,6}Z + d and CCSD/ACV{5,6}Z extrapolation, and on the other hand CCSD-F12b calculations with cc-pVQZ-F12 and cc-pV5Z-F12 basis sets...
June 7, 2016: Journal of Chemical Physics
https://www.readbyqxmd.com/read/27043325/enthalpy-of-formation-and-o-h-bond-dissociation-enthalpy-of-phenol-inconsistency-between-theory-and-experiment
#3
Olga V Dorofeeva, Oxana N Ryzhova
Gas-phase O–H homolytic bond dissociation enthalpy in phenol, DH298°(C6H5O–H), is still disputed, despite a large number of experimental and computational studies. In estimating this value, the experimental enthalpy of formation of phenol, ΔfH298°(C6H5OH, g) = −96.4 ± 0.6 kJ/mol (Cox, J. D. Pure Appl. Chem. 1961, 2, 125−128), is often used assuming high accuracy of the experimental value. In the present work a substantially less negative value of ΔfH298°(C6H5OH, g) = −91.8 ± 2.5 kJ/mol was calculated combining G4 theory with an isodesmic reaction approach...
April 21, 2016: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/27043241/treatment-of-cmv-infection-after-allogeneic-hematopoietic-stem-cell-transplantation
#4
Enrico Maffini, Luisa Giaccone, Moreno Festuccia, Lucia Brunello, Alessandro Busca, Benedetto Bruno
Despite a remarkable reduction in the past decades, cytomegalovirus (CMV) disease in allogeneic hematopoietic stem cell transplant (HSCT) recipients remains a feared complication, still associated with significant morbidity and mortality. Today, first line treatment of CMV infection/reactivation is still based on dated antiviral compounds Ganciclovir (GCV), Foscarnet (FOS) and Cidofovir (CDF) with their burdensome weight of side effects. Maribavir (MBV), Letermovir (LMV) and Brincidofovir (BDF) are three new promising anti-CMV drugs without myelosuppressive properties or renal toxic effects that are under investigation in randomized phase II and III trials...
June 2016: Expert Review of Hematology
https://www.readbyqxmd.com/read/26972692/detection-of-a-g-c-single-nucleotide-polymorphism-within-a-repetitive-dna-sequence-by-high-resolution-dna-melting
#5
Ulrike Schmidt, Johannes Hulkkonen, Jana Naue
In standard forensic DNA analysis, single base mutations within short tandem repeats (STR) mostly escape detection. In this study, high-resolution DNA melting (HRM) is compared to minisequencing and Sanger sequencing as to determine the most suitable method for detection of a G to C mutation within a repetitive DNA sequence, the STR system DXS10161. It shows an ATG/ATC polymorphism surrounded by a variable number of (TATC) and (ATCT) motifs. Neutral base changes like G:C to C:G result in very low differences in the melting temperature (T m) of the PCR amplicons...
September 2016: International Journal of Legal Medicine
https://www.readbyqxmd.com/read/26851143/measuring-the-capacity-for-auditory-system-plasticity-an-examination-of-performance-gains-during-initial-exposure-to-auditory-targeted-cognitive-training-in-schizophrenia
#6
Melissa Tarasenko, Veronica B Perez, Sean T Pianka, Sophia Vinogradov, David L Braff, Neal R Swerdlow, Gregory A Light
UNLABELLED: Auditory-Targeted Cognitive Training (ATCT), which aims to improve auditory information processing efficiency, has shown great promise for remediating cognitive deficits in schizophrenia (SZ). However, there is substantial heterogeneity in the degree of cognitive gains made during ATCT, and some patients show negligible benefit after completing therapeutic doses of training. Identifying individual differences that can be measured early in the course of ATCT and that predict subsequent cognitive benefits from the intervention is therefore important...
April 2016: Schizophrenia Research
https://www.readbyqxmd.com/read/26536014/genome-wide-analysis-of-microsatellite-markers-based-on-sequenced-database-in-chinese-spring-wheat-triticum-aestivum-l
#7
Bin Han, Changbiao Wang, Zhaohui Tang, Yongkang Ren, Yali Li, Dayong Zhang, Yanhui Dong, Xinghua Zhao
Microsatellites or simple sequence repeats (SSRs) are distributed across both prokaryotic and eukaryotic genomes and have been widely used for genetic studies and molecular marker-assisted breeding in crops. Though an ordered draft sequence of hexaploid bread wheat have been announced, the researches about systemic analysis of SSRs for wheat still have not been reported so far. In the present study, we identified 364,347 SSRs from among 10,603,760 sequences of the Chinese spring wheat (CSW) genome, which were present at a density of 36...
2015: PloS One
https://www.readbyqxmd.com/read/26524912/-prediction-of-promoter-motifs-in-virophages
#8
Chaowen Gong, Xuewen Zhou, Yingjie Pan, Yongjie Wang
Virophages have crucial roles in ecosystems and are the transport vectors of genetic materials. To shed light on regulation and control mechanisms in virophage--host systems as well as evolution between virophages and their hosts, the promoter motifs of virophages were predicted on the upstream regions of start codons using an analytical tool for prediction of promoter motifs: Multiple EM for Motif Elicitation. Seventeen potential promoter motifs were identified based on the E-value, location, number and length of promoters in genomes...
July 2015: Bing du Xue Bao, Chinese Journal of Virology
https://www.readbyqxmd.com/read/26447346/on-the-hcn-hnc-energy-difference
#9
Thanh L Nguyen, Joshua H Baraban, Branko Ruscic, John F Stanton
The value for the HCN → HNC 0 K isomerization energy has been investigated by combining state-of-the-art electronic structure methods with the Active Thermochemical Tables (ATcT) approach. The directly computed energy difference between HCN and HNC at the HEAT-456QP level of theory is 5236 ± 50 cm(-1). This is substantially lower (by ∼470 cm(-1) or ∼1.3 kcal/mol) than the recently proposed high-level multireference configuration interaction value of 5705 ± 20 cm(-1) of Barber et al. ( Mon. Not. R. Astron...
November 5, 2015: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/26171842/benchmarking-compound-methods-cbs-qb3-cbs-apno-g3-g4-w1bd-against-the-active-thermochemical-tables-formation-enthalpies-of-radicals
#10
Kieran P Somers, John M Simmie
The 298.15 K formation enthalpies of 38 radicals with molecular formula CxHyOz have been computed via the atomization procedure using the five title methods. The computed formation enthalpies are then benchmarked against the values recommended in the Active Thermochemical Tables (ATcT). The accuracy of the methods have been interpreted in terms of descriptive statistics, including the mean-signed error, mean-unsigned error, maximum average deviation, 2σ uncertainties, and 2×root-mean-square-deviations (2RMSD)...
August 20, 2015: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/25760799/active-thermochemical-tables-sequential-bond-dissociation-enthalpies-of-methane-ethane-and-methanol-and-the-related-thermochemistry
#11
Branko Ruscic
Active Thermochemical Tables (ATcT) thermochemistry for the sequential bond dissociations of methane, ethane, and methanol systems were obtained by analyzing and solving a very large thermochemical network (TN). Values for all possible C-H, C-C, C-O, and O-H bond dissociation enthalpies at 298.15 K (BDE298) and bond dissociation energies at 0 K (D0) are presented. The corresponding ATcT standard gas-phase enthalpies of formation of the resulting CHn, n = 4-0 species (methane, methyl, methylene, methylidyne, and carbon atom), C2Hn, n = 6-0 species (ethane, ethyl, ethylene, ethylidene, vinyl, ethylidyne, acetylene, vinylidene, ethynyl, and ethynylene), and COHn, n = 4-0 species (methanol, hydroxymethyl, methoxy, formaldehyde, hydroxymethylene, formyl, isoformyl, and carbon monoxide) are also presented...
July 16, 2015: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/25732248/tri-allelic-pattern-of-short-tandem-repeats-identifies-the-murderer-among-identical-twins-and-suggests-an-embryonic-mutational-origin
#12
Li-Feng Wang, Ying Yang, Xiao-Nan Zhang, Xiao-Liang Quan, Yuan-Ming Wu
Monozygotic twins can be co-identified by genotyping of short tandem repeats (STRs); however, for distinguishing them, STR genotyping is ineffective, especially in the case of murder. Here, a rarely occurring tri-allelic pattern in the vWA locus (16, 18, 19) was identified only in the DNA of one identical twin, which could help to exonerate the innocent twin in a murder charge. This mutation was defined as primary through genotyping of the family and could be detected in blood, buccal and semen samples from the individual; however, two alternative allele-balanced di-allelic patterns (16, 18 or 16, 19) were detected in hair root sheath cells...
May 2015: Forensic Science International. Genetics
https://www.readbyqxmd.com/read/25580800/benchmarking-compound-methods-cbs-qb3-cbs-apno-g3-g4-w1bd-against-the-active-thermochemical-tables-a-litmus-test-for-cost-effective-molecular-formation-enthalpies
#13
John M Simmie, Kieran P Somers
The theoretical atomization energies of some 45 CxHyOz molecules present in the Active Thermochemical Tables compilation and of particular interest to the combustion chemistry community have been computed using five composite model chemistries as titled. The species contain between 1-8 "heavy" atoms, and a few are conformationally diverse with up to nine conformers. The enthalpies of formation at 0 and 298.15 K are then derived via the atomization method and compared against the recommended values. In general, there is very good agreement between our averaged computed values and those in the ATcT; those for 1,3-cyclopentadiene exceptionally differ considerably, and we show from isodesmic reactions that the true value for 1,3-cyclopentadiene is closer to 134 kJ mol(-1) than the reported 101 kJ mol(-1)...
July 16, 2015: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/23834334/active-thermochemical-tables-water-and-water-dimer
#14
Branko Ruscic
A new partition function for water dimer in the temperature range 200-500 K was developed by exploiting the equations of state for real water vapor, liquid water, and ice, and demonstrated to be significantly more accurate than any proposed so far in the literature. The new partition function allows the Active Thermochemical Tables (ATcT) approach to be applied on the available experimental and theoretical data relating to water dimer thermochemistry, leading to accurate water dimer enthalpies of formation of -499...
November 21, 2013: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/23343032/evaluation-of-the-heats-of-formation-of-corannulene-and-c60-by-means-of-high-level-theoretical-procedures
#15
Amir Karton, Bun Chan, Krishnan Raghavachari, Leo Radom
In this study, we address the issues associated with predicting usefully accurate heats of formation for moderately-sized molecules such as corannulene and C(60). We obtain a high-level theoretical heat of formation for corannulene through the use of reaction schemes that conserve increasingly larger molecular fragments between the reactants and products. The reaction enthalpies are obtained by means of the high-level, ab initio W1h thermochemical protocol, while accurate experimental enthalpies of formation for the other molecules involved in the reactions are obtained from the Active Thermochemical Tables (ATcT) network...
February 28, 2013: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/22954494/survival-analysis-for-apparent-diffusion-coefficient-measures-in-children-with-embryonal-brain-tumours
#16
Matthew Grech-Sollars, Dawn E Saunders, Kim P Phipps, Jonathan D Clayden, Chris A Clark
Embryonal brain tumors constitute a large and important subgroup of pediatric brain tumors. Apparent diffusion coefficient (ADC) measures have been previously used in the analysis of these tumors. We investigated a newly described ADC-derived parameter, the apparent transient coefficient in tumor (ATCT), a measure of the gradient change of ADC from the peri-tumoral edema into the tumor core, to study whether ATCT correlates with survival outcome. Sixty-one patients with histologically proven embryonal brain tumors and who had diffusion-weighted imaging (DWI) as part of their clinical imaging were enrolled in a retrospective study correlating ADC measures with survival...
October 2012: Neuro-oncology
https://www.readbyqxmd.com/read/22203482/molecular-cloning-and-characterization-of-the-promoter-of-smggpps-and-its-expression-pattern-in-salvia-miltiorrhiza
#17
Wenping Hua, Jie Song, Cuiqin Li, Zhezhi Wang
Geranylgeranyl diphosphate (GGPP) synthase is an important branch point enzyme in terpenoid biosynthesis. It regulates the formation of diterpenoid, such as tanshinones. We cloned a gene for GGPP synthase SmGGPPs involved in diterpenoid biosynthesis from Salvia miltiorrhiza. At 2,767 bp long, this gene comprises an intron and two exons that encode a polypeptide of 364 amino acid residues. Then the 5' flanking sequence of SmGGPPs was characterized by bioinformatics method. Deletion analysis of the promoter of SmGGPPs using tobacco plant displayed that the promoter was induced by heat and cold...
May 2012: Molecular Biology Reports
https://www.readbyqxmd.com/read/21947619/functional-analysis-of-light-regulated-promoter-region-of-atpol%C3%AE-gene
#18
Sujit Roy, Swarup Roy Choudhury, Sanjay Kumar Singh, Kali Pada Das
Genetic and molecular analyses mainly in Arabidopsis and in some other plants have demonstrated involvement of light signaling in cell cycle regulation. In this report, we show light-mediated activation of the promoter of AtPolλ gene, a homolog of mammalian DNA polymerase λ in Arabidopsis thaliana and an important component of DNA damage repair/recombination machinery in plants. Analyses of the light-mediated promoter activity using various deletion versions of AtPolλ promoter in transformed Arabidopsis and tobacco (Nicotiana tabaccum) plants indicate that a 130-bp promoter region between -536 and -408 of AtPolλ promoter is essential for light-induced regulation of AtPolλ expression...
February 2012: Planta
https://www.readbyqxmd.com/read/21898380/visualizing-the-dynamic-of-adoptively-transferred-t-cells-during-the-rejection-of-large-established-tumors
#19
Jehad Charo, Cynthia Perez, Christian Buschow, Ana Jukica, Melinda Czeh, Thomas Blankenstein
Adoptive T-cell therapy (ATCT) can result in tumor rejection, yet the behavior and fate of the introduced T cells remain unclear. We developed a novel bioluminescence mouse model, which enabled highly sensitive detection of T-cell signals at the single-cell level. Transferred T cells preferentially accumulated within antigen-positive tumors, relative to the unaffected areas in each mouse, and remarkably, expanded within both lymphopenic and P14 mice. This expansion was controlled and efficient, as evaluated by bioluminescence imaging (BLI) of the T-cell signals and by tumor rejection respectively...
November 2011: European Journal of Immunology
https://www.readbyqxmd.com/read/21769669/estimation-of-pea-pisum-sativum-l-microsatellite-mutation-rate-based-on-pedigree-and-single-seed-descent-analyses
#20
Jaroslava Cieslarová, Pavel Hanáček, Eva Fialová, Miroslav Hýbl, Petr Smýkal
Microsatellites, or simple sequence repeats (SSRs) are widespread class of repetitive DNA sequences, used in population genetics, genetic diversity and mapping studies. In spite of the SSR utility, the genetic and evolutionary mechanisms are not fully understood. We have investigated three microsatellite loci with different position in the pea (Pisum sativum L.) genome, the A9 locus residing in LTR region of abundant retrotransposon, AD270 as intergenic and AF016458 located in 5'untranslated region of expressed gene...
November 2011: Journal of Applied Genetics
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