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 Emblem  Laboratory of Biomolecular Modeling  

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Computer models of two melatonin receptors spatial structure are used to explain selectivity of several melatonin analogs to either type of the receptor.

Our main interests include computer simulations of membrane and membrane-active peptides and proteins, especially development of protein solvation models for membrane-mimic media. Among the objects we are working on: cardiotoxins, fusion peptides, seven-helix receptors of the GPCR family, glycophorin A and its dimers, signal peptides.

Among our objectives is understanding of spatial structure-function relationships for membrane proteins via molecular modeling techniques.

Research activities:

  • Membrane peptides and proteins: structure, mode of membrane binding, simulation of functioning;
  • Hydrophobic/hydrophilic organization of globular and membrane proteins;
  • Homology modeling of proteins;
  • Computer-aided bioengineering of proteins: design of functionally important mutations and chimeric proteins.

Methods:

  • Monte Carlo and molecular dynamics in implicit and explicit solvents (including biomembranes);
  • Sequence-based protein structure prediction and threading;
  • Molecular docking and activity prediction;
  • Assessment of protein electrostatics and thermostability;
  • Quantum chemical calculations;
  • Molecular hydrophobicity potential calculations.

For more information see our projects.

See our computational facilities and software.

Find out how to contact us.

Address: 117997 Russia, Moscow, ul. Miklukho-Maklaya 16/10.
Tel.: +7 (495) 336-20-00.
Email: efremov@nmr.ru

© 2003–2007
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