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.

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

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