Probing inhibition mechanisms of adenosine deaminase by using molecular dynamics simulations

Xiaopian Tian; Ye Liu; Jingxuan Zhu; Zhengfei Yu; Jiarui Han; Yan Wang; Weiwei Han

doi:10.1371/journal.pone.0207234

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Open Access

Peer-reviewed

Research Article

Probing inhibition mechanisms of adenosine deaminase by using molecular dynamics simulations

Xiaopian Tian,

Roles Writing – original draft, Writing – review & editing

Affiliation Key Laboratory for Molecular Enzymology and Engineering of the Ministry of Education, School of Life Science, Jilin University, Changchun, China
⨯
Ye Liu,

Roles Formal analysis

Affiliation Key Laboratory for Molecular Enzymology and Engineering of the Ministry of Education, School of Life Science, Jilin University, Changchun, China
⨯
Jingxuan Zhu,

Roles Data curation

Affiliation Key Laboratory for Molecular Enzymology and Engineering of the Ministry of Education, School of Life Science, Jilin University, Changchun, China
⨯
Zhengfei Yu,

Roles Software

Affiliation Key Laboratory for Molecular Enzymology and Engineering of the Ministry of Education, School of Life Science, Jilin University, Changchun, China
⨯
Jiarui Han,

Roles Methodology

Affiliation Key Laboratory for Molecular Enzymology and Engineering of the Ministry of Education, School of Life Science, Jilin University, Changchun, China
⨯
Yan Wang ,

Roles Project administration

* E-mail: weiweihan@jlu.edu.cn (WH); wangy6688068@gmail.com (YW)

Affiliation Department of General Surgery, China-Japan Union Hospital of Jilin University, Changchun, China
⨯
Weiwei Han

Roles Project administration, Supervision, Visualization

* E-mail: weiweihan@jlu.edu.cn (WH); wangy6688068@gmail.com (YW)

Affiliation Key Laboratory for Molecular Enzymology and Engineering of the Ministry of Education, School of Life Science, Jilin University, Changchun, China

http://orcid.org/0000-0002-1931-9316

⨯

Probing inhibition mechanisms of adenosine deaminase by using molecular dynamics simulations

Xiaopian Tian,
Ye Liu,
Jingxuan Zhu,
Zhengfei Yu,
Jiarui Han,
Yan Wang,
Weiwei Han

Published: November 16, 2018
https://doi.org/10.1371/journal.pone.0207234

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Adenosine
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Biochemical simulations
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Molecular dynamics
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