Method of Heavily Doped Isotopic Mixed Crystal for Determination of Exciton Splittings and Normal Modes: Raman Spectra of Naphthalene

Recent developments on concentrated mixed crystal exciton spectra enabled us to develop new qualitative and quantitative criteria for the identification of vibrational exciton splittings: Observation of an appropriately structured spectrum in the exciton k ≠ 0k≠0 gap. This is especially useful for Raman Spectra where the ideal mixed crystal approach is not very useful due to the low intensity of very dilute solid solutions and where the classical pure crystal polarization criterion is difficult to use, especially at low temperatures. The conflicting literature assignments of Raman exciton splittings for naphthalene are resolved: the eight major splittings ( ≤ 4 cm−1)(≤4cm−1) found here have been missed before, while all major ``Davydov'' splittings ( ≤ 4 cm−1)(≤4cm−1) recently reported are invalidated. The clarification of exciton splittings leads to some clarification of the normal mode assignments in the naphthalene molecule. A helpful criterion is utilized here as well: isotopic substitution has mild and predictable effects on the exciton bandwidth and splitting.Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/70020/2/JCPSA6-57-2-856-1.pd

Can re-entrance be observed in force induced transitions?

A large conformational change in the reaction co-ordinate and the role of the solvent in the formation of base-pairing are combined to settle a long standing issue {\it i.e.} prediction of re-entrance in the force induced transition of DNA. A direct way to observe the re-entrance, i.e a strand goes to the closed state from the open state and again to the open state with temperature, appears difficult to be achieved in the laboratory. An experimental protocol (in direct way) in the constant force ensemble is being proposed for the first time that will enable the observation of the re-entrance behavior in the force-temperature plane. Our exact results for small oligonucleotide that forms a hairpin structure provide the evidence that re-entrance can be observed.Comment: 12 pages and 5 figures (RevTex4). Accepted in Europhys Lett. (2009

Ab initio RNA folding by discrete molecular dynamics: From structure prediction to folding mechanisms

RNA molecules with novel functions have revived interest in the accurate prediction of RNA three-dimensional (3D) structure and folding dynamics. However, existing methods are inefficient in automated 3D structure prediction. Here, we report a robust computational approach for rapid folding of RNA molecules. We develop a simplified RNA model for discrete molecular dynamics (DMD) simulations, incorporating base-pairing and base-stacking interactions. We demonstrate correct folding of 150 structurally diverse RNA sequences. The majority of DMD-predicted 3D structures have <4 Å deviations from experimental structures. The secondary structures corresponding to the predicted 3D structures consist of 94% native base-pair interactions. Folding thermodynamics and kinetics of tRNAPhe, pseudoknots, and mRNA fragments in DMD simulations are in agreement with previous experimental findings. Folding of RNA molecules features transient, non-native conformations, suggesting non-hierarchical RNA folding. Our method allows rapid conformational sampling of RNA folding, with computational time increasing linearly with RNA length. We envision this approach as a promising tool for RNA structural and functional analyses

Approximation of excitonic absorption in disordered systems using a compositional component weighted CPA

Employing a recently developed technique of component weighted two particle Green's functions in the CPA of a binary substitutional alloy $A_cB_{1-c}$ we extend the existing theory of excitons in such media using a contact potential model for the interaction between electrons and holes to an approximation which interpolates correctly between the limits of weak and strong disorder. With our approach we are also able to treat the case where the contact interaction between carriers varies between sites of different types, thus introducing further disorder into the system. Based on this approach we study numerically how the formation of exciton bound states changes as the strengths of the contact potentials associated with either of the two site types are varied through a large range of parameter values.Comment: 27 pages RevTeX (preprint format), 13 Postscript figure file

Continuous symmetry of C60 fullerene and its derivatives

Conventionally, the Ih symmetry of fullerene C60 is accepted which is supported by numerous calculations. However, this conclusion results from the consideration of the molecule electron system, of its odd electrons in particular, in a close-shell approximation without taking the electron spin into account. Passing to the open-shell approximation has lead to both the energy and the symmetry lowering up to Ci. Seemingly contradicting to a high-symmetry pattern of experimental recording, particularly concerning the molecule electronic spectra, the finding is considered in the current paper from the continuous symmetry viewpoint. Exploiting both continuous symmetry measure and continuous symmetry content, was shown that formal Ci symmetry of the molecule is by 99.99% Ih. A similar continuous symmetry analysis of the fullerene monoderivatives gives a reasonable explanation of a large variety of their optical spectra patterns within the framework of the same C1 formal symmetry exhibiting a strong stability of the C60 skeleton.Comment: 11 pages. 5 figures. 6 table

First direct measurements of g factors of the three superdeformed bands of 194Hg

The average g factors of the high-energy states of the three superdeformed bands in 194Hg were determined directly in a transient field experiment. The reaction 150Nd(48Ca,4n)194Hg at a beam energy of 203 MeV was used to provide recoiling reaction product nuclei with sufficient velocity to traverse a gadolinium ferromagnetic layer. The resulting g factors g(SD1)50.36(10), g(SD2)50.41(20), and g(SD3)50.71(26) are in agreement with cranked Hartree-Fock calculations as well as with the picture of a rigid rotation for which g 5Z/A

Single particle signatures in high-spin, quasi continuum states in 193,194 Hg from g-factor measurements

The average g factors of high spin, high-excitation energy, quasi continuum structures in 194,193Hg were measured by observing the precessions of the angular distributions of γ-ray transitions in several normal-deformation bands that coalesce in the decay of the entry distribution of states. The average g factors of the states leading to the three main bands in the 193,194Hg isoles were: 〈g(193Hg)〉 = +0.19(1) and 〈g(194Hg)〉 = +0.26(1), respectively. These average g factors are smaller than the average of the g factors of the high energy states in the three superdeformed bands of 194Hg, 〈g(SD;194Hg)〉 = +0.41(8). While the nucleus in the superdeformed well behaves like a rigid rotor, the present results demonstrate the important role played by multiple, quasi particle neutron configurations in the structure of normal-deformation, highly-excited nuclear states

The Anti-Tumor Effect of HDAC Inhibition in a Human Pancreas Cancer Model Is Significantly Improved by the Simultaneous Inhibition of Cyclooxygenase 2

Pancreatic ductal adenocarcinoma is the fourth leading cause of cancer death worldwide, with no satisfactory treatment to date. In this study, we tested whether the combined inhibition of cyclooxygenase-2 (COX-2) and class I histone deacetylase (HDAC) may results in a better control of pancreatic ductal adenocarcinoma. The impact of the concomitant HDAC and COX-2 inhibition on cell growth, apoptosis and cell cycle was assessed first in vitro on human pancreas BxPC-3, PANC-1 or CFPAC-1 cells treated with chemical inhibitors (SAHA, MS-275 and celecoxib) or HDAC1/2/3/7 siRNA. To test the potential antitumoral activity of this combination in vivo, we have developed and characterized, a refined chick chorioallantoic membrane tumor model that histologically and proteomically mimics human pancreatic ductal adenocarcinoma. The combination of HDAC1/3 and COX-2 inhibition significantly impaired proliferation of BxPC-3 cells in vitro and stalled entirely the BxPC-3 cells tumor growth onto the chorioallantoic membrane in vivo. The combination was more effective than either drug used alone. Consistently, we showed that both HDAC1 and HDAC3 inhibition induced the expression of COX-2 via the NF-kB pathway. Our data demonstrate, for the first time in a Pancreatic Ductal Adenocarcinoma (PDAC) model, a significant action of HDAC and COX-2 inhibitors on cancer cell growth, which sets the basis for the development of potentially effective new combinatory therapies for pancreatic ductal adenocarcinoma patients.Peer reviewe