Accuracy of genetic information implementation in living cells is largely due to the peculiarities of the structure and variability of DNA double helix. The regulation of genetic activity, stability and security of genetic texts, reading and translation of genetic information, all of these important biological processes take place because of the unique properties of the DNA double helix, which...
After almost seventy years from the discovery of DNA double helix structure, we know very much about nucleic acid organization and functions. However, there are still many structural and dynamical features - at different spatial and time scales - that have to be understood better. Molecular simulations are essential to understand many properties at the molecular level. With a fast increase in...
Binary liquid mixtures of alcohols and ethers are of importance as potential biofuels or additives for internal combustion engines,[1] and have also attracted fundamental interest as model liquid systems containing one component (the alcohol) that can strongly self-associate through hydrogen bonding (HB), and one that cannot self-associate via HBs (ether), yet can interact strongly with the...
Approximations for the molecular dipole moment vector as well as for the spatial distributions of the charge density and electrostatic potential in terms of localized contributions associated with individual atoms and covalent bonds are discussed. The application of recently proposed CLPO method [1] yielding the chemically meaningful set of localized orbitals particularly suitable for this...
The structure of DNA double helix is stabilized by metal counterions condensed to a diffuse layer around the macromolecule. The dynamics of counterions in real conditions is governed by the electric fields from DNA and other biological macromolecules. In the present work, the molecular dynamics study was performed for the system of DNA double helix with neutralizing K$^+$ counterions and for...
Water and ions around DNA macromolecule are paramount for the stability of the double helix structure and found to mediate the vital biological process such as nucleic-protein recognition, and the interaction with the biologically active compounds. DNA interacts strongly with surrounding water molecules and counterions making the hydration shell with different structural and dynamical features...
Our report is devoted to a brief exposition of methodics of the description of potential electron scattering on complex molecules. In the Additivity Rule approach the differential and integral cross-sections of elastic electron scattering by amino acids biomolecules, threonine and tyrosine are calculated.
Expressions for amplitudes and cross sections of electron scattering on molecules in the...
