Zobrazeno 1 - 10
of 27
pro vyhledávání: '"N A, Polteva"'
Publikováno v:
Biophysics. 64:170-181
Some difficulties in the application of various methods of computer modeling for the study of regularities of formation of spatial structure of DNA are analyzed. Computations of intermolecular interaction energy for all ten pairwise combinations of m
Autor:
V.I. Poltev, Alexandra Deriabina, Dolores Garcia, N. A. Polteva, C. Sanchez, E. Gonzalez, Victor M. Anisimov, Francisco Rivas
Publikováno v:
Biophysics. 61:217-226
It is generally accepted that the important characteristic features of the Watson-Crick duplex originate from the molecular structure of its subunits. However, it still remains to elucidate what properties of each subunit are responsible for the sign
Autor:
Victor M. Anisimov, V.I. Poltev, N. A. Polteva, E. Gonzalez, Francisco Rivas, V. Dominguez, Alexandra Deriabina, Dolores Garcia
Publikováno v:
Journal of molecular modeling. 24(2)
Deciphering the mechanism of functioning of DNA as the carrier of genetic information requires identifying inherent factors determining its structure and function. Following this path, our previous DFT studies attributed the origin of unique conforma
Publikováno v:
Computational and Theoretical Chemistry. 1043:17-23
Caffeine (CAF) is a biologically active substance with the broad function spectrum well-known from ancient times and widely used nowadays. The main pharmacological effect of CAF, stimulation of central nervous system, is due to its acting as a concur
Autor:
V I, Poltev, V M, Anisimov, C, Sanchez, A, Deriabina, E, Gonzalez, D, Garcia, F, Rivas, N A, Polteva
Publikováno v:
Biofizika. 61(2)
It is generally accepted that the important characteristic features of the Watson-Crick duplex originate from the molecular structure of its subunits. However, it still remains to elucidate what properties of each subunit are responsible for the sign
Autor:
Victor I. Danilov, V.I. Poltev, Agata Jurkiewicz, Victor M. Anisimov, Alexandra Deriabina, Francisco Rivas, N. A. Polteva, Dolores Garcia, E. Gonzalez, Andrzej Leś
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 912:53-59
DFT studies of desoxydinucleoside monophosphate complexes with Na-ions (dDMPs), using DGAUSS and ADF software reveal that the characteristic B-type conformation of DNA duplexes is initially predisposed in single strand in the form of a local minimum.
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 769:97-101
To approach atomic level mechanisms of caffeine biological activity, molecular mechanics computations of interactions between caffeine molecule and DNA duplex fragments, containing four nucleotide pairs, have been performed. The calculations reveal a
Autor:
Valery I. Poltev, Victor I. Danilov, E. Gonzalez, Agata Jurkiewicz, Andrzej Leś, N. A. Polteva, Alexandra Deriabina, Victor M. Anisimov
Publikováno v:
Journal of biomolecular structuredynamics. 25(5)
B-like minimum energy conformations of deoxydinucleoside monophosphate anions (dDMPs) containing Gua and/or Cyt and their Na+ complexes have been studied by the DFT PW91PW91/DZVP method. The optimized geometry of the dDMPs is in close agreement with
Publikováno v:
Biofizika. 50(5)
Calculations of the energy of interaction between the caffeine molecule and DNA double helix fragment of four complementary pairs have been performed by the molecular mechanics method. The calculations demonstrate the existence of energy minima corre
Publikováno v:
Biofizika. 48(5)
To understand some aspects of the biological action of caffeine (CAF), the interaction energies for various mutual positions of CAF and DNA bases or basepairs were calculated. Three types of mutual CAF-base (CAF-basepair) arrangements corresponding t