Andrey V. Solov'yov

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We investigate the shock wave produced by an energetic ion in liquid water. This wave is initiated by a rapid energy loss when the ion moves through the Bragg peak. The energy is transferred from the ion to secondary electrons, which then transfer it to the water molecules. The pressure in the overheated water increases by several orders of magnitude and(More)
We propose a multiscale approach to understand the physics related to ion-beam cancer therapy. It allows the calculation of the probability of DNA damage as a result of irradiation of tissues with energetic ions, up to 430 MeV/u. This approach covers different scales, starting from the large scale, defined by the ion stopping, followed by a smaller scale,(More)
The inelastic thermal spike model is applied to liquid water in relation to high-energy 12C6+ beams (hundreds of MeV/u) used for cancer therapy. The goal of this project is to calculate the heat transfer in the vicinity of the incident-ion track. Thermal spike calculations indicate a very large temperature increase in the vicinity of ion tracks near the(More)
A theoretical framework for the prediction of nuclear magnetic resonance (NMR) residual dipolar couplings (RDCs) in unfolded proteins under weakly aligning conditions is presented. The unfolded polypeptide chain is modeled as a random flight chain while the alignment medium is represented by a set of regularly arranged obstacles. For the case of bicelles(More)
Radiation damage following the ionising radiation of tissue has different scenarios and mechanisms depending on the projectiles or radiation modality. We investigate the radiation damage effects due to shock waves produced by ions. We analyse the strength of the shock wave capable of directly producing DNA strand breaks and, depending on the ion's linear(More)
In the present paper we developed a model for calculating the energy of single-wall carbon nanotubes of arbitrary chirality. This model, which we call as the liquid surface model, predicts the energy of a nanotube with relative error less than 1% once its chirality and the total number of atoms are known. The parameters of the liquid surface model and its(More)
We have investigated the potential energy surfaces for alanine chains consisting of three and six amino acids. For these molecules we have calculated potential energy surfaces as a function of the Ramachandran angles and , which are widely used for the characterization of the polypeptide chains. These particular degrees of freedom are essential for the(More)
This paper is devoted to the analysis of the complex damage of DNA irradiated by ions. The assessment of complex damage is important because cells in which it occurs are less likely to survive because the DNA repair mechanisms may not be sufficiently effective. We study the flux of secondary electrons through the surface of nucleosomes and calculate the(More)
A mechanism of double strand breaking (DSB) in DNA due to the action of two electrons is considered. These are the electrons produced in the vicinity of DNAmolecules due to ionization of water molecules with a consecutive emission of two electrons, making such a mechanism possible. This effect qualitatively solves a puzzle of large yields of DSBs following(More)
We present a multipurpose computer code MesoBioNano Explorer (MBN Explorer). The package allows to model molecular systems of varied level of complexity. In particular, MBN Explorer is suited to compute system's energy, to optimize molecular structure as well as to consider the molecular and random walk dynamics. MBN Explorer allows to use a broad variety(More)