N.N.Blokhin Russian Oncological Scientific Center of Russian Academy of Medical Sciences
We have suggested that TUBB3 expression in morphologically normal tissue adjacent to the tumor might be an additional prognostic marker which indicates a malignization around the tumor. 40 surgical specimens of NSCLC and adjacent lung tissue has been analyzed. Higher tumor TUBB3 expression in cases of TUBB3 expression in adjacent tissue supports our hypothesis that TUBB3 expression in morphologically normal tissue adjacent to NSCLC might be an additional poor prognostic marker
N.N.Blokhin Russian Oncological Scientific Center of Russian Academy of Medical Sciences
RRM1 is a subunit of a ribonucleotide reductase that predicts gemcitabine resistance.Detection of RRM1 expression in ovarian cancer (OC) tissue is of the utmost interest because gemcitabine is often included in chemotherapy of the disease and is a standard drug for the second line of cancer chemotherapy. Previously we have developed immunofluorescence method associated with flow cytometry for quantitative analysis of tumor markers and used that methodology in this study for RRM1 evaluation in OC
On the molecular bases of functioning of biomembranes: a role of polyunsaturated phospholipid chains
1Rabinovich A.L., 1Ripatti P.O., 2Zhurkin D.V.
1Institute of Biology Karelian Research Centre of RAS, 2Petrozavodsk State University
Some topics connected with functions of various unsaturated phospholipid chains in biomembranes are discussed: the maintenance of fluidity level, stabilization or optimization of lipid-protein interactions under changes of temperature. Monte Carlo simulations of hydrocarbon chains contained up to 6 methylene-interrupted cis double bonds were carried out at T= 293, 303 and 313 K. Conformational heat capacity per Ñ-Ñ bond (partial capacity) was calculated for each chain. It is found that the more double bonds in a chain the less its partial conformational heat capacity; therefore polyunsaturated chains of annular lipids can play a role of a thermo-stabilizer for integral proteins of biomembranes
Relationships between the chemical structure and physical properties of hydrocarbon chain molecules: search for stable trends
1Rabinovich A.L., 2Zhurkin D.V.
1Institute of Biology Karelian Research Centre of RAS, 2Petrozavodsk State University
Hydrocarbon chains (saturated and unsaturated) are examples of the most important natural molecules; they play the key role in various processes of biological membranes as constituents of phospholipid molecules. One of the topical problems is revealing the relations between the chemical structure and physical properties of such molecules. Monte Carlo simulations of hydrocarbon chains with 16, 18, 20, 22 carbons and 1 – 6 cis double bonds in various positions along the chains were carried out. For some calculated properties of the molecules, a number of such trends in the '' structure - property'' relations are revealed that are qualitatively consistent for various approaches, i.e. these trends are stable
Unperturbed hydrocarbon chains and the chains of phospholipids in liquid crystalline bilayers: a comparison of their properties (Monte Carlo and molecular dynamics simulations)
1Rabinovich A.L., 2Zhurkin D.V., 3Lyubartsev A.P.
1Institute of Biology Karelian Research Centre of RAS, 2Petrozavodsk State University 3Stockholm University
Unperturbed linear hydrocarbon chains 16:0, 18:0, 18:1(n-9)cis, 18:2(n-6)cis, 18:3(n-3)cis, 18:4(n-3)cis, 18:5(n-3)cis, 20:4(n-6)cis, 20:5(n-3)cis, 22:6(n-3)cis were studied by Monte Carlo simulations at T=303 K. Several fully hydrated homogeneous phosphatidylcholine (PC) bilayers were studied by molecular dynamics simulations at the same temperature and force field; sn−1 chain in each PC molecule was fully saturated (16:0 or 18:0), and sn−2 chain was one of the above-listed unsaturated chains. Mean end-to-end distances <h> of all chains were calculated. It is shown that while the conformations of the chains in the unperturbed state are not the same as those in liquid crystalline bilayers, the relative difference in <h> was found to be comparatively moderate, ~9-23%
1N.G.Chernyshevsky Saratov State University 2V.I.Vernadsky Institute of Geochemistry and Analytical Chemistry of Russian Academy of Sciences
The calculated energy of interaction of fullerenes Ñ60, Ñ32, Ñ28 and Ñ20 with single-layer graphene sheet (SLG). It is shown that the energy of the van-der-waals interaction varies in the range 0.05-0.65 kJ/mol and decreases sharply with increasing size of the fullerene. Between the fullerene Ñ28 and SLG and formed covalent CC bond, whose energy is 40.6 kJ/mol
1N.G.Chernyshevsky Saratov State University 2V.I.Vernadsky Institute of Geochemistry and Analytical Chemistry of Russian Academy of Sciences
The calculation of the interaction energy of the single-layer graphene sheet (SLG) with one and three atoms of Ca. It is shown that the energy of the van-der-waals interaction per atom, increases several times with increasing concentration of atoms of Ca
Quantum molecular dynamics studies of equilibrium shape SiC nanoparticles
Svechnikov A.B.
National Research Centre "Kurchatov Institute"
This report presents the results of the MD calculations of equilibrium shape SiC nanoparticles. The main purpose of the work was to improve the physical accuracy of calculations by using quantum chemical methods to determine the interaction forces. Temperature programming was carried out during the computational experiments. The simulation showed certain morphological features of Wullf's nanoparticles
Influence of functionalization on the electronic structure of SiC nanowires
Svechnikov A.B.
National Research Centre "Kurchatov Institute"
In this study, we carried out ab initio calculations of the equilibrium geometries and electronic spectra of silicon carbide nanowires with (100) orientation. SiC nanowires, ñlean and decorated by hydrogen atoms, with different diameters were studied. It was analyzed the case where the functionalization of nanostructure turns conductor in indirect semiconductor. It was shown the role of functionalization in the manufacture nanowires with desired properties
