Computational chemistry development of a unified free energy Markov model for the distribution of 1300 chemicals to 38 different environmental or biological systems

  1. Maykel Cruz-Monteagudo1,
  2. Humberto González-Díaz2,3,*,
  3. Guillermín Agüero-Chapín3,
  4. Lourdes Santana2,
  5. Fernanda Borges1,
  6. Elena Rosa Domínguez4,
  7. Gianni Podda3,
  8. Eugenio Uriarte2

Article first published online: 2 APR 2007

DOI: 10.1002/jcc.20730

Issue

Journal of Computational Chemistry

Journal of Computational Chemistry

Volume 28, Issue 11, pages 1909–1923, August 2007

Additional Information

How to Cite

Cruz-Monteagudo, M., González-Díaz, H., Agüero-Chapín, G., Santana, L., Borges, F., Domínguez, E. R., Podda, G. and Uriarte, E. (2007), Computational chemistry development of a unified free energy Markov model for the distribution of 1300 chemicals to 38 different environmental or biological systems. J. Comput. Chem., 28: 1909–1923. doi: 10.1002/jcc.20730

Author Information

  1. 1

    Physico-Chemical Molecular Research Unit, Department of Organic Chemistry, Faculty of Pharmacy, University of Porto 4050-047, Porto, Portugal

  2. 2

    Department of Organic Chemistry, Faculty of Pharmacy, University of Santiago de Compostela 15782, Santiago de Compostela, Spain

  3. 3

    Dipartimento Farmaco Chimico Tecnologico, Universitá Degli Studi di Cagliari, 09124 Cagliari, Italy

  4. 4

    CEQA and CAP, Faculty of Chemistry and Pharmacy, UCLV, 54830, Cuba

*Department of Organic Chemistry, Faculty of Pharmacy, University of Santiago de Compostela 15782, Santiago de Compostela, Spain

Publication History

  1. Issue published online: 8 JUN 2007
  2. Article first published online: 2 APR 2007
  3. Manuscript Accepted: 15 FEB 2007
  4. Manuscript Revised: 14 FEB 2007
  5. Manuscript Received: 9 JAN 2007

Funded by

  • Xunta de Galicia. Grant Numbers: PXIB20304PR, BTF20302PR
  • Ministerio de Sanidad y Consumo. Grant Number: PI061457
  • Dirección Xeral de Investigación y Desenvolvemento of Xunta de Galicia

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