Lead Chief Investigator
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Project Title
| Importance of quantum charge distribution for molecular dynamics of Chaperonin |
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Brief Description for General Publications
Significance: Rigorous treatment of electrostatic interactions is the key to accurately simulate biomolecular systems due to of their highly ionized nature. Stressing this point are the recent quantum mechanical studies revealing significant charge transfer in macromolecular systems. These effects increase with the size of the systems and are linked to the failure of fixed-charge models to explain the experimental stability of GroEL-GroES chaperonin tetramer encountering 500,000 protein atoms and carrying the charge of -1092 electron units. Aims: Using molecular dynamics simulation of chaperonin tetramer in explicit water we are going to study the reason of failure of the classical model and to apply semiempirical quantum-mechanical formalism to improve the description of electrostatic interactions in chaperonin-water system encountering 3,000,000 atoms. Outcome: Solving this problem would provide methodological insights for computer simulation of nano-scale biological systems showing the ways to improve their computer models and to bring quantum-mechanical methods to simulation of nano-materials. |