MSSMBS'10 "MOLECULAR SIMULATION STUDIES IN MATERIAL AND BIOLOGICAL SCIENCES"

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International Workshop MSSMBS'2010: Final Program

September 26, Sunday

Arrival and Registration in "Dubna" hotel

September 27, Monday (JINR, Dubna)

• 09³⁰-10⁰⁰ Opening ceremony
  Welcoming by JINR Directorate


• 10⁰⁰-10⁴⁵ Tomoyuki Yamamoto
  "Local environment analysis of dilute dopant in functional materials by using the synchrotron radiation and the first principles calculation"

  Faculty of Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555, Japan

• 10⁴⁵-11³⁰ Roman Efremov¹, Darya Pyrkova¹, Natalya Tarasova^1,2, Nikolay Krylov^1,3
  "Laterial heterogeneity as an intrinsic property of hydrated lipid bilayers: a molecular dynamics study"

  ¹Shemyakin-Ovchinnkov Institute of Bioorganic Chemistry, RAS, ul. Miklukho-Maklaya 16/10, GSP Moscow, 117997 Russia

  ²Department of Bioengineering, Biological Faculty, M.V. Lomonosov Moscow State University

  ³Joint Supercomputer Center of the Russian Akademy of Sciences, Moscow, Russia

• 11³⁰-11⁴⁵ Coffee Break


• 11⁴⁵-12³⁰ Viktor D. Lakhno
  "DNA nanobioelectronics - possible solutions"

  Institute of Mathematical Problems of Biology, Russian Academy of Sciences, 142290 Pushchino Scientific Center, Moscow region, Russian Federation

• 12³⁰-13¹⁵ Yulia Novakovskaya
  "Modelling small water-based clusters as a source of information about some characteristics of nanoscale systems"

  Department of Chemistry, M.V. Lomonosov Moscow State University, 119991 Moscow, Russian Federation

• 13¹⁵-14¹⁵ Lunch


• 14¹⁵-15⁰⁰ L.A. Chernozatonskii, A.G. Kvashnin, D.G. Kvashnin, P.B. Sorokin
  "Graphene-graphane mixing nanostructures: hydrogen functionalization of graphene, properties and applications "

  N.M. Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, 119334 Moscow, Russian Federation

• 15⁰⁰-15²⁵ P.E. Volynsky, A.A. Polyansky, D.E. Nolde, R.G. Efremov
  "Prediction and characterization of transmembrane helical dimmers using computer simulation techniques"

  Shemyakin-Ovchinnkov Institute of Bioorganic Chemistry, RAS, ul. Miklukho-Maklaya 16/10, GSP Moscow, 117997 Russia

• 15²⁵-15⁵⁰ A.A. Artyukh, L.A. Chernozatonskii
  "Mechanic properties of graphene ribbon - carbon nanotube nanostructures"

  N.M. Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, 119334 Moscow, Russian Federation

• 15⁵⁰-16⁰⁰ Coffee Break

16⁰⁰-16⁴⁵ Yuko Okamoto
"Generalized-ensemble simulations in protein science"

Department of Physics, Nagoya University, Furo-cho, Chikusa-ku, Nagoya, Aichi 464-8602, Japan

• 16⁴⁵-17³⁰ Genry Norman
  "Atomic theory of nucleation in solids and liquids"

  Joint Institute for High Temperatures, RAS, ul. Izhorskaya, 13/19, Moscow, 125412 Russia

Moscow Institute of Physics and Technology (National Research University), Dolgoprudny 141700, Moscow Region, Russia

• 17³⁰-17⁵⁵ Anton Polyansky^1,2, Pavel Volynsky¹, Bojan Zagrovic², Roman Efremov¹
  "Applications of surface hydrophobicity analysis for peptides, proteins and membranes"

  ¹Shemyakin-Ovchinnkov Institute of Bioorganic Chemistry, RAS, ul. Miklukho-Maklaya 16/10, GSP Moscow, 117997 Russia

  ²Laboratory of Computational Biophysics Department of Structural and Computational Biology Max F. Perutz Laboratories, GmbH Campus Vienna Biocenter 5, A-1030 Vienna, Austria

• 17⁵⁵-18²⁰ Daisuke Murakami¹, Kenji Yasuoka^1,2
  "Molecular dynamics simulation of water adsorbed on ice nucleation protein"

  ¹Center for Applied and Computational Mechanics, School of Science for Open and Environmental Systems, Keio University, Yokohama 223-8522, Japan

  ²Department of Mechanical Engineering, Keio University, 3-14-1 Hiyoshi, Kohoku-ku, Yokohama 223-8522, Japan

• 18²⁰-18⁴⁵ Alexander Vorontsov, Yulia Novakovskaya
  "Some aspects of trans-membrane transport of alkaline ions "

  Department of Chemistry, M.V. Lomonosov Moscow State University, 119991 Moscow, Russian Federation

• 18⁴⁵-19¹⁰ Anton Chugunov, Roman Efremov
  "Mining of structural regularities in transmembrane domains of proteins: advantage for structure prediction"

  Shemyakin-Ovchinnkov Institute of Bioorganic Chemistry, RAS, ul. Miklukho-Maklaya 16/10, GSP Moscow, 117997 Russia

• 19¹⁵ Welcome party

September 28, Tuesday (MSU, Moscow)

• 11⁰⁰-11²⁵ A.A. Shahinyan, P.K. Hakobyan, A.H. Poghosyan
  "Molecular dynamics study of the human red blood cell"

  Institute of Applied Problems of Physics, NAS, 0014 Yerevan, Republic of Armenia

  International Scientific-Educational Center of National Academy of Sciences, 0019 Yerevan, Republic of Armenia

• 11²⁵-11⁵⁰ Iori Yonekawa , Kenji Yasuoka
  "Multiscale simulation of nematic liquid crystals"

  ¹Department of Mechanical Engineering, Keio University, 3-14-1 Hiyoshi, Kohoku-ku, Yokohama 223-8522, Japan

• 11⁵⁰-12¹⁵ D.A. Skladnev², L.A. Shulga¹
  "Digital fundus images morphing for automatic detection of threshold norma-pathology of retina"

  ¹Applied Acoustics Research Institute, 7a, 9 May st.,141981, Dubna, Moscow region, Russia

  ²Research Institute for Genetics & Selection of Industrial Microorganisms, 1, 1-st Dorozhniy pr., 117545, Moscow, Russia

• 12¹⁵-12⁴⁰ Fuyuki Shimojo¹, Satoshi Ohmura¹, Rajiv K. Kalia², Aiichiro Nakano², and Priya Vashishta²
  "Density-functional-based molecular-dynamics simulations of disordered materials"

  ¹Department of Physics, Kumamoto University, 2-39-1 Kurokami, Kumamoto 860-8555, Japan

  ²Collaboratory for Advanced Computing and Simulations, Department of Computer Science, Department of Physics & Astronomy, Department of Chemical Engineering & Materials Science, University of Southern California, Los Angeles, CA 90089-0242

• 12⁴⁰-13⁰⁵ Vladimir Stegailov
  "Ab initio models of electronic subsystem response on external perturbations in molecules, liquids and solids"

  Joint Institute for High Temperatures, RAS, ul. Izhorskaya, 13/19, Moscow, 125412 Russia

  Moscow Institute of Physics and Technology (National Research University), Dolgoprudny 141700, Moscow Region, Russia

• 13⁰⁵-13³⁰ Mikhail Kiselev¹, Elena Ermakova¹, Andrey Gruzinov³, Annet Schroter², Reinhard Neubert²
  "Nanostructure of the Model Stratum Corneum Membranes"

  ¹ Frank Laboratory of Neutron Physics (FLNP), Joint Institute for Nuclear Research (JINR), 141980 Dubna, Moscow region, Russia

  ² Institute of Pharmacy, Martin Luther University Halle-Wittenberg, Halle (Saale), Germany

  ³ Physical Faculty, Lomonosov Moscow State University, Moscow, Russia

• 13³⁰-13⁵⁵ K.V. Betz, L.A. Chernozatonskii
  "Structure and mechanic properties of chiral Si-nanowires"

  N.M. Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, 119334 Moscow, Russian Federation

• 13⁵⁵-14²⁰ A.Yu. Didyk¹, M. Milosavljevic²
  "Influence of super high doses of gas ion implantation into multilayered nanostructures on grain grows and gas bubble lattice formation and its radiation stability"

  ¹Flerov Laboratory of Nuclear Reaction (FLNR), Joint Institute for Nuclear Research (JINR), 141980 Dubna, Moscow region, Russia

  ² VINCA Institute of Nuclear Sciences, Laboratory of Atomic Physics, Belgrade, Serbia

• 14²⁰-14⁴⁵ D.A. Shulga, O.I. Titov, A.V. Korotaev, G.V. Sitnikov, V.A. Palyulin, N.S. Zefirov
  " Empirical account of molecular electrostatic interaction through atomic charges"

  Department of Chemistry, M.V. Lomonosov Moscow State University, 119991 Moscow, Russian Federation

• 14⁴⁵-15¹⁰ Oleg Belov
  " Stochastic simulation of base excision repair in Escherichia coli bacterial cells"

  Laboratory of Radiation Biology (LRB), Joint Institute for Nuclear Research (JINR), 141980 Dubna, Moscow region, Russia

• 15¹⁰-15³⁵ Alexander Moskovsky, Igor Polyakov
  "Computational chemistry applications of SKIF supercomputers"

  Department of Chemistry, M.V. Lomonosov Moscow State University, 119991 Moscow, Russian Federation

• 15³⁵-16⁰⁰ M.V. Altaisky ¹, Kh.T. Kholmurodov^1,2, V.A. Krylov¹, K. Yasuoka³
  "Molecular Dynamics simulation and theoretical analysis of the interactions of CNT with carbon disulphide solvent"

  ¹Laboratory of Radiation Biology (LRB), Joint Institute for Nuclear Research (JINR), 141980 Dubna, Moscow region, Russia

  ²DUBNA International University, 141980 Dubna, Moscow region, Russia

  ³Department of Mechanical Engineering, Keio University, 3-14-1 Hiyoshi, Kohoku-ku, Yokohama 223-8522, Japan

• 16⁰⁰-16²⁵ Kholmirzo T. Kholmurodov
  "Molecular Dynamics studies on protein mutant and material sciences models"

  Laboratory of Radiation Biology (LRB), Joint Institute for Nuclear Research (JINR), 141980 Dubna, Moscow region, Russia

  DUBNA International University, 141980 Dubna, Moscow region, Russia



• 16²⁵- Round table. Closing. Excursions to Moscow. Returning to Dubna