411 research outputs found
Existence of inverted profile in chemically responsive molecular pathways in the zebrafish liver
10.1371/journal.pone.0027819PLoS ONE611
The Influence of Solvent Selection upon the Crystallizability and Nucleation Kinetics of Tolfenamic Acid Form II
The influence of the solution environment on the solution thermodynamics, crystallizability, and nucleation of tolfenamic acid (TFA) in five different solvents (isopropanol, ethanol, methanol, toluene, and acetonitrile) is examined using an integrated workflow encompassing both experimental studies and intermolecular modeling. The solubility of TFA in isopropanol is found to be the highest, consistent with the strongest solvent–solute interactions, and a concomitantly higher than ideal solubility. The crystallizability is found to be highly dependent on the solvent type with the overall order being isopropanol < ethanol < methanol < toluene < acetonitrile with the widest solution metastable zone width in isopropanol (24.49 to 47.41 °C) and the narrowest in acetonitrile (8.23 to 16.17 °C). Nucleation is found to occur via progressive mechanism in all the solvents studied. The calculated nucleation parameters reveal a considerably higher interfacial tension and larger critical nucleus radius in the isopropanol solutions, indicating the higher energy barrier hindering nucleation and hence lowering the nucleation rate. This is supported by diffusion coefficient measurements which are lowest in isopropanol, highlighting the lower molecular diffusion in the bulk of solution compared to the other solutions. The TFA concentration and critical supersaturation at the crystallization onset is found to be directly correlated with TFA/isopropanol solutions having the highest values of solubility and critical supersaturation. Intermolecular modeling of solute–solvent interactions supports the experimental observations of the solubility and crystallizability, highlighting the importance of understanding solvent selection and solution state structure at the molecular level in directing the solubility, solute mass transfer, crystallizability, and nucleation kinetics
Influence of the Crystallisation Solution Environment on the Structural Pathway from Solute Solvation to the Polymorphic Forms of Tolfenamic Acid
The influence of the solution environment on the solution crystallisation of the conformational polymorphic forms I and II of tolfenamic acid is assessed through integration of multi-scale (molecular, cluster and crystallographic) modelling with polymorphic screening using polythermal crystallisation as a function of solvent selection. Solid-state analysis reveals the contrasting crystal chemistry with the strongest synthon involving hydrogen bonding synthons and π–π van der Waals interactions for forms I and II, respectively. Analysis of the molecular conformational energies reveals molecular structures for forms I and II to be very close which is matched by their calculated lattice energies. Crystallisation as a function of both solute concentration and solution cooling rate reveals form II to be mostly more preferred than form I. The higher stability of the form II conformer together with its easier conformational adjustment during the formation of form II crystals, is consistent with its greater crystallisability compared to the more stable form I. Solute concentration analysis of the relative stabilities of the two forms as a function of their sizes reveals that smaller cluster sizes are required to stabilise the crystal structure for form I with respect to form II. Polymorphic screening as a function of solvent confirms the predicted poor crystallisability of form I whose crystallisation is preferred at higher initial solute concentrations and lower cooling rates in polar solvents but less so for the more apolar solvent toluene, the latter being consistent with π–π solute/solvent interactions promoting the formation of hydrogen bonded solute/solute synthons at the expense of π–π interactions. Modelling work correlates well with the observed crystallisation behaviour, highlighting the importance of understanding solvent selection and solution state structure at the molecular-scale level for directing polymorphic outcomes, as confirmed by the higher crystallisability of the metastable form II
Molecular conservation of estrogen-response associated with cell cycle regulation, hormonal carcinogenesis and cancer in zebrafish and human cancer cell lines
BMC Medical Genomics4
Non-Linear Vibrations in Nuclei
We have perfomed Time Dependant Hartree-Fock (TDHF) calculations on the non
linear response of nuclei. We have shown that quadrupole (and dipole) motion
produces monopole (and quadrupole) oscillations in all atomic nuclei. We have
shown that these findings can be interpreted as a large coupling between one
and two phonon states leading to large anharmonicities.Comment: 4 pages, 3 figure
A Measurement of Psi(2S) Resonance Parameters
Cross sections for e+e- to hadons, pi+pi- J/Psi, and mu+mu- have been
measured in the vicinity of the Psi(2S) resonance using the BESII detector
operated at the BEPC. The Psi(2S) total width; partial widths to hadrons,
pi+pi- J/Psi, muons; and corresponding branching fractions have been determined
to be Gamma(total)= (264+-27) keV; Gamma(hadron)= (258+-26) keV, Gamma(mu)=
(2.44+-0.21) keV, and Gamma(pi+pi- J/Psi)= (85+-8.7) keV; and Br(hadron)=
(97.79+-0.15)%, Br(pi+pi- J/Psi)= (32+-1.4)%, Br(mu)= (0.93+-0.08)%,
respectively.Comment: 8 pages, 6 figure
Heavy quarkonium: progress, puzzles, and opportunities
A golden age for heavy quarkonium physics dawned a decade ago, initiated by
the confluence of exciting advances in quantum chromodynamics (QCD) and an
explosion of related experimental activity. The early years of this period were
chronicled in the Quarkonium Working Group (QWG) CERN Yellow Report (YR) in
2004, which presented a comprehensive review of the status of the field at that
time and provided specific recommendations for further progress. However, the
broad spectrum of subsequent breakthroughs, surprises, and continuing puzzles
could only be partially anticipated. Since the release of the YR, the BESII
program concluded only to give birth to BESIII; the -factories and CLEO-c
flourished; quarkonium production and polarization measurements at HERA and the
Tevatron matured; and heavy-ion collisions at RHIC have opened a window on the
deconfinement regime. All these experiments leave legacies of quality,
precision, and unsolved mysteries for quarkonium physics, and therefore beg for
continuing investigations. The plethora of newly-found quarkonium-like states
unleashed a flood of theoretical investigations into new forms of matter such
as quark-gluon hybrids, mesonic molecules, and tetraquarks. Measurements of the
spectroscopy, decays, production, and in-medium behavior of c\bar{c}, b\bar{b},
and b\bar{c} bound states have been shown to validate some theoretical
approaches to QCD and highlight lack of quantitative success for others. The
intriguing details of quarkonium suppression in heavy-ion collisions that have
emerged from RHIC have elevated the importance of separating hot- and
cold-nuclear-matter effects in quark-gluon plasma studies. This review
systematically addresses all these matters and concludes by prioritizing
directions for ongoing and future efforts.Comment: 182 pages, 112 figures. Editors: N. Brambilla, S. Eidelman, B. K.
Heltsley, R. Vogt. Section Coordinators: G. T. Bodwin, E. Eichten, A. D.
Frawley, A. B. Meyer, R. E. Mitchell, V. Papadimitriou, P. Petreczky, A. A.
Petrov, P. Robbe, A. Vair
Dilepton mass spectra in p+p collisions at sqrt(s)= 200 GeV and the contribution from open charm
The PHENIX experiement has measured the electron-positron pair mass spectrum
from 0 to 8 GeV/c^2 in p+p collisions at sqrt(s)=200 GeV. The contributions
from light meson decays to e^+e^- pairs have been determined based on
measurements of hadron production cross sections by PHENIX. They account for
nearly all e^+e^- pairs in the mass region below 1 GeV/c^2. The e^+e^- pair
yield remaining after subtracting these contributions is dominated by
semileptonic decays of charmed hadrons correlated through flavor conservation.
Using the spectral shape predicted by PYTHIA, we estimate the charm production
cross section to be 544 +/- 39(stat) +/- 142(syst) +/- 200(model) \mu b, which
is consistent with QCD calculations and measurements of single leptons by
PHENIX.Comment: 375 authors from 57 institutions, 18 pages, 4 figures, 2 tables.
Submitted to Physics Letters B. v2 fixes technical errors in matching authors
to institutions. Plain text data tables for the points plotted in figures for
this and previous PHENIX publications are (or will be) publicly available at
http://www.phenix.bnl.gov/papers.htm
Inclusive cross section and double helicity asymmetry for \pi^0 production in p+p collisions at sqrt(s)=200 GeV: Implications for the polarized gluon distribution in the proton
The PHENIX experiment presents results from the RHIC 2005 run with polarized
proton collisions at sqrt(s)=200 GeV, for inclusive \pi^0 production at
mid-rapidity. Unpolarized cross section results are given for transverse
momenta p_T=0.5 to 20 GeV/c, extending the range of published data to both
lower and higher p_T. The cross section is described well for p_T < 1 GeV/c by
an exponential in p_T, and, for p_T > 2 GeV/c, by perturbative QCD. Double
helicity asymmetries A_LL are presented based on a factor of five improvement
in uncertainties as compared to previously published results, due to both an
improved beam polarization of 50%, and to higher integrated luminosity. These
measurements are sensitive to the gluon polarization in the proton, and exclude
maximal values for the gluon polarization.Comment: 375 authors, 7 pages, 3 figures. Submitted to Phys. Rev. D, Rapid
Communications. Plain text data tables for the points plotted in figures for
this and previous PHENIX publications are (or will be) publicly available at
http://www.phenix.bnl.gov/papers.htm
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