Project of the month:

Thermal Isomerization of the Chromoprotein asFP595 and its Kindling Mutant Ala143Gly: QM/MM Molecular Dynamics Simulations

The Laboratory is a division of Physical Chemistry Chair

of Chemistry Department of M.V. Lomonosov Moscow State University

Director of the laboratory is Professor A.V. Nemukhin

News:

March 2014:

  • 247th American Chemical Society National Meeting and Exposition "Chemistry and materials for energy" , March 16-20, Dallas, TX
      Talk: A.V. Nemukhin "QM/MM-based modeling of structure and spectra of fluorescent proteins"

    January 2014:

  • Scholarships of Lomonosov Moscow State University for young teachers and researchers is awarded to Khrenova M.G.
  • September 2013:

  • XXV Symposium "Modern Physical Chemistry" , September 20 - October 1, Tuapse
      Talk: A.V. Nemukhin "Challenges and achievements in computer modeling of properties of macromolecules"
      Talk: M.G. Khrenova "Modeling proteolysis mechanism in matrix metalloproteinases"
      Poster: M.G. Khrenova "Modeling mechanism of photoreaction in flavin containg proteins"
  • The First Russian Conference on Medicinal Chemistry , August 8-12, Moscow
      Talk: A.V. Nemukhin "Computer Simulation of directed action of cholinesterases"
      Poster: M.G. Khrenova "New inhibitors of matrix metalloproteinases based on the modeling of reaction mechanism"

    August 2013:

  • The VIII Congress of the International Society for Theoretical Chemical Physics, August 25-31, Budapest, Hungary
      Talk: A.V. Nemukhin "Modeling structure and spectra of fluorescent proteins"
      Poster: M.G. Khrenova "Proteolysis mechanism in matrix metalloproteinases suggested by molecular modeling"
      Poster: V.A. Mironov "Proteolysis mechanism in matrix metalloproteinases suggested by molecular modeling"

    July 2013:

  • IV International Symposium "Topical Problems of Biophotonics", July 21-27, Nizhny Novgorod
      Invited talk: M.G. Khrenova, A.V. Nemukhin, A.P. Savitsky "Molecular modeling of the Forster resonance energy transfer between fluorescent proteins"
  • 38th FEBS (Federation of European Biochemical Societies) CONGRESS 2013 "Mechanisms in Biology", St. Petersburg, July 06-11
      Invited talk: A.V. Nemukhin, B.L. Grigorenko, A.P. Savitsky "Quantum based simulations of structure and spectra of photoreceptor proteins"
  • Biocatalysis-2013, Moscow, July 2-7
      Talk: A.V. Nemukhin "Molecular mechanisms of the enzymatic hydrolysis reactions of nucleotide triphosphates"
      Talk: I.V. Polyakov "Quantum-based modeling of the acylation stage of acetylcholinesterase catalyzed hydrolyis of acetylcholine"
      Talk: B.L. Grigorenko "Computational study of the mechanism of chromophore formation in fluorescent proteins"

    June 2013:

  • Conference 7th Molecular Quantum Mechanics, June 2-7 Lugano, Switzerland
    • Poster: M.G. Khrenova, A.V. Nemukhin, A.P. Savitsky "Mechanism of the proteolysis of matrix metalloproteinases suggested by molecular modeling"
      Poster: A.V.Nemukhin "QM/MM Treatment of enzymatic hydrolysis reactions: strengths and weaknesses"
  • PhD defence by Mironov V.A. "Modeling structures and properties of red fluorescent proteins using quantum chemistry methods and molecular dynamics"
  • February 2013:

  • PhD defence by Morozov D.I. "Realization of the algorythms of combined quantum mechanics|molecular mechanics and their applications for studying of the reaction mechanisms in solutions and proteins"
  • Conference SPIE Photonic West, February 2-6 San-Francisco, USA
    • Poster: M.G. Khrenova, A.V. Nemukhin, A.P. Savitsky "Molecular modeling of the Förster resonance energy transfer between FusionRed and Dedushka(eqFP670) fluorescent proteins "

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