Distance-Based Configurational Entropy of Proteins from Molecular Dynamics Simulations

Federico Fogolari; Alessandra Corazza; Sara Fortuna; Miguel Angel Soler; Bryan VanSchouwen; Giorgia Brancolini; Stefano Corni; Giuseppe Melacini; Gennaro Esposito

doi:10.1371/journal.pone.0132356

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Open Access

Peer-reviewed

Research Article

Distance-Based Configurational Entropy of Proteins from Molecular Dynamics Simulations

Federico Fogolari ,

* E-mail: federico.fogolari@uniud.it

Affiliations Dipartimento di Scienze Mediche e Biologiche, Universita’ di Udine, Piazzale Kolbe 4, 33100 Udine, Italy, Istituto Nazionale Biostrutture e Biosistemi, Viale medaglie d’Oro 305, 00136 Roma, Italy
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Alessandra Corazza,

Affiliations Dipartimento di Scienze Mediche e Biologiche, Universita’ di Udine, Piazzale Kolbe 4, 33100 Udine, Italy, Istituto Nazionale Biostrutture e Biosistemi, Viale medaglie d’Oro 305, 00136 Roma, Italy
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Sara Fortuna,

Affiliation Dipartimento di Scienze Mediche e Biologiche, Universita’ di Udine, Piazzale Kolbe 4, 33100 Udine, Italy
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Miguel Angel Soler,

Affiliation Dipartimento di Scienze Mediche e Biologiche, Universita’ di Udine, Piazzale Kolbe 4, 33100 Udine, Italy
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Bryan VanSchouwen,

Affiliation Department of Chemistry and Chemical Biology, McMaster University, 1280 Main St. W. Hamilton, ON L8S 4M1, Canada
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Giorgia Brancolini,

Affiliation Center S3, CNR Institute Nanoscience, Via Campi 213/A, 41125 Modena, Italy
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Stefano Corni,

Affiliation Center S3, CNR Institute Nanoscience, Via Campi 213/A, 41125 Modena, Italy
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Giuseppe Melacini,

Affiliation Department of Chemistry and Chemical Biology, McMaster University, 1280 Main St. W. Hamilton, ON L8S 4M1, Canada
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Gennaro Esposito

Affiliations Dipartimento di Scienze Mediche e Biologiche, Universita’ di Udine, Piazzale Kolbe 4, 33100 Udine, Italy, Istituto Nazionale Biostrutture e Biosistemi, Viale medaglie d’Oro 305, 00136 Roma, Italy
⨯

Distance-Based Configurational Entropy of Proteins from Molecular Dynamics Simulations

Federico Fogolari,
Alessandra Corazza,
Sara Fortuna,
Miguel Angel Soler,
Bryan VanSchouwen,
Giorgia Brancolini,
Stefano Corni,
Giuseppe Melacini,
Gennaro Esposito

Published: July 15, 2015
https://doi.org/10.1371/journal.pone.0132356

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Entropy
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Biochemical simulations
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Molecular dynamics
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Biophysical simulations
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Protein folding
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Protein structure databases
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Probability distribution
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Protein structure
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