"Dissociation Process of a MDM2/p53 Complex Investigated by Parallel Cascade Selection Molecular Dynamics and the Markov State Model"
Duy Phuoc Tran and Akio Kitao
J Phys Chem B 123(11) 2469-2478 (2019).

We simulated dissociation process of MDM2 protein and the transactivation domain of p53 protein (TAD-p53) by parallel cascade selection molecular dynamics (PaCS-MD). PaCS-MD in convination with Markov state model (MSM) was successful in producing the experimentally measured standard binding free energy, and dissociation and association rate constants.

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