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Effect of the solvent on the conformational behavior of the alanine dipeptide deduced from MD simulations

Author
Rubio, J.; Tomas, M.; Perez, J.
Type of activity
Journal article
Journal
Journal of Molecular Graphics and Modelling
Date of publication
2017-11-01
Volume
78
Number
November
First page
1
Last page
11
DOI
https://doi.org/10.1016/j.jmgm.2017.10.005 Open in new window
Repository
http://hdl.handle.net/2117/110882 Open in new window
URL
http://www.sciencedirect.com/science/article/pii/S1093326317306101?via%3Dihub Open in new window
Abstract
In general, peptides do not exhibit a well-defined conformational profile in solution. However, despite the experimental blurred picture associated with their structure, compelling spectroscopic evidence shows that peptides exhibit local order. The conformational profile of a peptide is the result of a balance between intramolecular interactions between different atoms of the molecule and intermolecular interactions between atoms of the molecule and the solvent. Accordingly, the conformational p...
Citation
Rubio, J., Tomas, M., Perez, J. Effect of the solvent on the conformational behavior of the alanine dipeptide deduced from MD simulations. "Journal of Molecular Graphics and Modelling", 1 Novembre 2017, vol. 78, núm. November, p. 1-11.
Keywords
Alanine dipeptide, Amino acid conformations, Chloroform, Dimethyl sulfoxide, Intermolecular interactions, Intramolecular interactions, MD simulations, Methanol, N-methylacetamide, Solvent effects
Group of research
CEBIM - Molecular Biotechnology Centre
GBMI - Molecular and Industrial Biotechnology Group

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