Molecular Dynamics Laboratory

Main publications

  1. N.K. Balabaev, V.D. Lakhno, A.M. Molchanov, B.P. Atanasov. Extended electron states in proteins. J. Mol. Electronics, 1990, v.6, p.155-166.

  2. A.V. Teplukhin, V.I. Poltev, V.P. Chuprina. Dependence of the hydration shell structure in the minor groove of the DNA double helix on the groove width as revealed by Monte Carlo simulation. Biopolymers, 1991, v.31, p.1445-1453. Abstract here

  3. O.S. Kisljuk, G.S. Kachalova, N.Ph. Lanina. An algorithm to find channels and cavities within protein crystals. J. Molec. Graphics, 1994, v.12, p.305-308.

  4. N.K. Balabaev, V.D. Lakhno. Polaron nature of critical size of ammonia cluster. Chem.Phys.Lett., 1995, v.240, p.585-588.

  5. A.S. Lemak, N.K. Balabaev. A comparison between collisional dynamics and Brownian dynamics. Molecular Simulation, 1995, v.15, p.223-231.

  6. A.S. Lemak, N.K. Balabaev. Molecular dynamics simulation of polymer chain in solution by collisional dynamics method. J. Comput. Chem., 1996, v.17, p.1685-1695.

  7. A.V. Teplukhin, V.B. Zhurkin, R. Jernigan, V.I. Poltev. Modelling DNA hydration using the Monte Carlo method. Interaction of adenines with water in a nonglycoside A-tract grove stabilizes the B'- conformation . [Engl. transl.: Mol. Biol. (Moscow) 30(1), 121-135 (1996)]

  8. A.S. Lemak, N.K. Balabaev, Yu.N. Karnet, Yu.G. Yanovsky. The effect of a solid wall on polymer chain behaviour under shear flow. J. Chem. Phys., 1998, v.108(2), pp.797-806.

  9. Teplukhin A.V., Malenkov G.G., Poltev V.I. Monte Carlo simulation of DNA fragment hydration in the presence of alkaline cations using novel atom-atom potential functions. J.Biomol.Struct.Dyn. 16(2), 289-300 (1998). See full article.