Molecular Dynamics Simulations and Classical Multidimensional Scaling Unveil New Metastable States in the Conformational Landscape of CDK2

Pasquale Pisani; Fabiana Caporuscio; Luca Carlino; Giulio Rastelli

doi:10.1371/journal.pone.0154066

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Peer-reviewed

Research Article

Molecular Dynamics Simulations and Classical Multidimensional Scaling Unveil New Metastable States in the Conformational Landscape of CDK2

Pasquale Pisani,

Affiliation Department of Life Sciences, University of Modena and Reggio Emilia, Via Campi 103, 41125, Modena, Italy
⨯
Fabiana Caporuscio ,

Contributed equally to this work with: Fabiana Caporuscio, Luca Carlino

Affiliation Department of Life Sciences, University of Modena and Reggio Emilia, Via Campi 103, 41125, Modena, Italy
⨯
Luca Carlino ,

Contributed equally to this work with: Fabiana Caporuscio, Luca Carlino

Affiliation Department of Life Sciences, University of Modena and Reggio Emilia, Via Campi 103, 41125, Modena, Italy
⨯
Giulio Rastelli

* E-mail: giulio.rastelli@unimore.it

Affiliation Department of Life Sciences, University of Modena and Reggio Emilia, Via Campi 103, 41125, Modena, Italy
⨯

Molecular Dynamics Simulations and Classical Multidimensional Scaling Unveil New Metastable States in the Conformational Landscape of CDK2

Pasquale Pisani,
Fabiana Caporuscio,
Luca Carlino,
Giulio Rastelli

Published: April 21, 2016
https://doi.org/10.1371/journal.pone.0154066

About the Authors

Pasquale Pisani

Affiliation Department of Life Sciences, University of Modena and Reggio Emilia, Via Campi 103, 41125, Modena, Italy

Fabiana Caporuscio

Contributed equally to this work with: Fabiana Caporuscio, Luca Carlino

Affiliation Department of Life Sciences, University of Modena and Reggio Emilia, Via Campi 103, 41125, Modena, Italy

Luca Carlino

Contributed equally to this work with: Fabiana Caporuscio, Luca Carlino

Affiliation Department of Life Sciences, University of Modena and Reggio Emilia, Via Campi 103, 41125, Modena, Italy

Giulio Rastelli

* E-mail: giulio.rastelli@unimore.it

Affiliation Department of Life Sciences, University of Modena and Reggio Emilia, Via Campi 103, 41125, Modena, Italy

Competing Interests

The authors have declared that no competing interests exist.

Author Contributions

Conceived and designed the experiments: GR PP. Performed the experiments: PP. Analyzed the data: PP FC LC GR. Contributed reagents/materials/analysis tools: PP. Wrote the paper: PP FC LC GR.

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Crystal structure
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Free energy
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Metastasis
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Salt bridges
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Biochemical simulations
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Molecular dynamics
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Protein structure
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Cyclins
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