An article with the title "Binding free energy of protein/ligand complexes calculated using dissociation Parallel Cascade Selection Molecular Dynamics and Markov state model" by Hiroaki Hata, Duy Phuoc Tran, Mohamed Marzouk Sobeh, Akio Kitao is published.

2021年12月22日 学会誌

A following article is published in "Biophysics and Physicobiology".

Hiroaki Hata, Duy Phuoc Tran, Mohamed Marzouk Sobeh, Akio Kitao
"Binding free energy of protein/ligand complexes calculated using dissociation Parallel Cascade Selection Molecular Dynamics and Markov state model"

【Significance】
We benchmarked the combination of dissociation Parallel Cascade Selection Molecular Dynamics simulations and the Markov State Model, called dPaCS-MD/MSM, using three protein/ligand complexes: trypsin/benzamine, FKBP/FK506, and adenosine A_2A receptor/T4E. The obtained standard binding free energies indicate that dPaCS-MD/MSM can efficiently calculate the binding affinities of the given complexes.

Biophysics Physicobiology, 2021, Volume 18, Pages 305-316



URL:https://doi.org/10.2142/biophysico.bppb-v18.037

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