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Complete protein–protein association kinetics in atomic detail revealed by molecular dynamics simulations and Markov modelling

10:10 EDT 6 Jun 2017 | Nature Publishing

Uncovering the microscopic details of proteinprotein association via direct molecular dynamics (MD) simulations has been prevented by the excessive lifetimes of associated states. Now, association and dissociation for the barnase–barstar complex has been studied by adaptive high-throughput MD simulations and Markov modelling, revealing intermediate structures, energetics and kinetics on microseconds-to-hours timescales.

Original Article: Complete protein–protein association kinetics in atomic detail revealed by molecular dynamics simulations and Markov modelling

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