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Flores-Huerta AG, Tkatchenko A, Galván M. Nature of Hydrogen Bonds and S···S Interactions in the l-Cystine Crystal. J Phys Chem A. 2016;120(24):4223-30doi: 10.1021/acs.jpca.6b03167.
Flores-Huerta, A. G., Tkatchenko, A., & Galván, M. (2016). Nature of Hydrogen Bonds and S···S Interactions in the l-Cystine Crystal. The journal of physical chemistry. A, 120(24), 4223-30. https://doi.org/10.1021/acs.jpca.6b03167
Flores-Huerta, Anaid G, et al. "Nature of Hydrogen Bonds and S···S Interactions in the l-Cystine Crystal." The journal of physical chemistry. A vol. 120,24 (2016): 4223-30. doi: https://doi.org/10.1021/acs.jpca.6b03167
Flores-Huerta AG, Tkatchenko A, Galván M. Nature of Hydrogen Bonds and S···S Interactions in the l-Cystine Crystal. J Phys Chem A. 2016 Jun 23;120(24):4223-30. doi: 10.1021/acs.jpca.6b03167. Epub 2016 Jun 08. PMID: 27249178.
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J Phys Chem A. 2016 Jun 23;120(24):4223-30. doi: 10.1021/acs.jpca.6b03167. Epub 2016 Jun 08.

Nature of Hydrogen Bonds and S···S Interactions in the l-Cystine Crystal.

The journal of physical chemistry. A

Anaid G Flores-Huerta, Alexandre Tkatchenko, Marcelo Galván

Affiliations

  1. Departamento de Química, Área de Fisicoquímica Teórica, Universidad Autónoma Metropolitana-Iztapalapa , Av. San Rafael Atlixco 186, Col. Vicentina CP 09340, México, D.F., Mexico.
  2. Fritz-Haber-Institut der Max-Planck-Gesellschaft , Faradayweg 4-6, 14195 Berlin, Germany.

PMID: 27249178 DOI: 10.1021/acs.jpca.6b03167

Abstract

The intermolecular interactions that govern the stability of the l-cystine crystal were studied. This task is accomplished by using density-functional theory (DFT) with the generalized-gradient approximation (GGA) and including many-body dispersion (MBD) interactions. The strengths of the different interactions within the molecular crystal were obtained by a decomposition of the total interaction energy in two-, three-, and four-body contributions. It was determined that most of the hydrogen bonds formed within the crystal are strong (13, 15, and 19 kcal/mol) and the van der Waals nature of the S···S interaction is fully confirmed. Also, the presence of strong repulsive three-body contributions is determined. The results obtained support the idea of designing crystal growth inhibitors for this system in such a way that, when inserted in the crystal, they maintain the disulfide bridge environment but its capacity of generate hydrogen-bond networks is removed.

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