V. A. Dement’ev

The driving forces of evolution

The problem we set is to identify the driving forces of evolution on the basis of well-known regularities from nuclear, atomic, and molecular physics, as well as biophysics. The results of new computer experiments were used to clarify the physical mechanisms of chemical kinetics. This made it possible to distinguish individual factors that direct the development of complex chemical systems toward sophistication. Such experiments make it possible to prove the efficiency of the evolutionary concept that was proposed by E.M. Galimov and to specify the conditions in which the evolutionary development of complex natural systems is possible.

From theory of spectra to standardless analysis of molecular objects

The authors discuss the methodology of quantitative analysis of pure substances and mixtures by optical spectra (IR, Raman, UV, etc.) without using samples of standard composition (standardless molecular spectral analysis). An algorithm of quantitative mixture analysis using the reduction of ideal spectra to real ones and computational algorithms of the determination of component concentrations in a mixture taking into account error distribution is proposed. The applicability of the method is estimated using computational experiments parsed and conclusions about the specific features of its work are drawn.

Origin of the simplest genetic code as an evolutionary stage of the Earth

The minimal set of conditions is found under which a primitive genetic code can be formed in the chemical world in which polypeptides and polynucleotides can be produced. Molecular modeling demonstrates that multiple cycles of synthesis and thermal destruction of biopolymers result in spontaneous complication of their structure. This evolutionary progressive complication of polypeptides and polynucleotides coding them results in certain specific functions of the polypeptides, which are similar to properties of enzymes. Computer simulations confirm the internal logical consistency of the simplified scenario suggested for the origin of a genetic code as a process of transferring information on the structure of biomolecules to the historical future, in spite of the continuous thermal decomposition of these structures.

Some general relations of the development of complex molecular objects at early stages of biosphere formation as a consequence of the physical properties of condensed medium

We analyzed the character of molecular transformations under conditions of condensed media, in which intermolecular interactions always occur. It was shown that, instead of discrete transfer of external energy into the molecule, the energy characteristics of the condensed medium (appearance of zones) could result in gradual accumulation of internal energy in reaction centers owing to sequential thermal collisions with particles of the medium initiating the chemical reaction. This does not require high temperatures. The established physical properties related to the energy characteristics of condensed media could play an important role in molecular transformations and, consequently, formation of complex molecular objects at early stages of biosphere formation.

Material of surface-ionization emitters for detecting amines

The material of a thermionic emitter with stable surface ionization parameters in air and a method for its activation are developed. A mock-up for the real-time detection of amines in air is created. The experience of using the mock-up for the determination of the freshness of protein products of an animal origin is described.

A program set for direct calculation of vibrational states of crystal structures in a molecular approach

A Crystal program set intended for calculation of vibrational states of finite arbitrary crystal structures on a personal computer and an MVS-1000 supercomputer is described. Examples of calculated frequency histograms for models of different sizes are reported.

Using the coordinates of the mass centers of atomic groups in analyzing vibrations of large molecules

We show that in describing the vibrations of molecules it is worthwhile to use coordinates that include the mass centers of atomic groups. We note special features of the program implementation of the approach in application to the earlier devised set of “Spectrum-structure” and LEV programs.