Decoding the deactivation mechanism of R192W mutation of ZAP-70 using molecular dynamics simulations and binding free energy calculations

Zhang, Xuehua; Liang, Wenqi; Zheng, Guodong; Li, Bei

doi:10.1007/s00894-023-05771-6

J Mol Model

2023

DOI: 10.1007/s00894-023-05771-6

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Decoding the deactivation mechanism of R192W mutation of ZAP-70 using molecular dynamics simulations and binding free energy calculations

Xuehua Zhang,

Wenqi Liang,

Guodong Zheng

et al.

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Cited by 3 publications

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In silico elucidation for the identification of potential phytochemical against ACE-II inhibitors

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Selvam

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J Mol Model

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In silico elucidation for the identification of potential phytochemical against ACE-II inhibitors

Gayathiri,

Prakash,

Selvam

et al. 2024

J Mol Model

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Unraveling the impact of mutations on the functional dynamics, stability, and energetics of dengue virus non-structural protein 1

Haider,

Mushtaq,

Siddiqui

et al. 2024

Molecular Simulation

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Analytical Expressions of the Markov Chain of K-Ras4B Protein within the Catalytic Environment and a New Markov-State Model

Orchidea Maria

2023

IgMin Res

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The finite Markov chain to which there correspond the qualities of the conformational dynamics of the K-Ras4B proteins in the catalytic reaction is written. The corresponding Markov-Sates models are studied. The properties of the K-Ras4B processes Markov chain allow one to define a new two-state MSM for the analytical description of the final-state transition. The time evolution of the eigenvalue corresponding to the final-state transition in the Galerkin description is written. The tools for the analytical calculations of the relative error are therefore prepared. New analytical formulations of the time evolution of the eigenvalue corresponding to the final-state transition are newly written from the experimental data and form the properties of the lag time in shaping the discretization error. The features of the discretization error are newly studied. A comparison with the experimental data is proposed.

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Decoding the deactivation mechanism of R192W mutation of ZAP-70 using molecular dynamics simulations and binding free energy calculations

Cited by 3 publications

References 55 publications

In silico elucidation for the identification of potential phytochemical against ACE-II inhibitors

In silico elucidation for the identification of potential phytochemical against ACE-II inhibitors

Unraveling the impact of mutations on the functional dynamics, stability, and energetics of dengue virus non-structural protein 1

Analytical Expressions of the Markov Chain of K-Ras4B Protein within the Catalytic Environment and a New Markov-State Model

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