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Assessment of the conformational profile of bombesin by computational methods

Author
Valverde, A.; Gomez, P.; Perez, J.
Type of activity
Journal article
Journal
Journal of Molecular Graphics and Modelling
Date of publication
2020-07-20
Volume
98
First page
107590:1
Last page
107590:9
DOI
10.1016/j.jmgm.2020.107590
Repository
http://hdl.handle.net/2117/327040 Open in new window
URL
https://www.sciencedirect.com/science/article/abs/pii/S1093326320300310 Open in new window
Abstract
In the present work, the results of a computational study aimed at assessing the conformational profile of bombesin are reported. The conformational space of the peptide was sampled by means of a 4 µs accelerated molecular dynamics simulation in water, using an explicit solvent model. The results were analyzed using Principal Component Analysis to get essential information on peptide fluctuations, along with cluster analysis to characterize different conformations in the sample. Analysis of the...
Citation
Valverde, A.; Gomez, P.; Perez, J. Assessment of the conformational profile of bombesin by computational methods. "Journal of Molecular Graphics and Modelling", 20 Juliol 2020, vol. 98, p. 107590:1-107590:9.
Keywords
Bioactive peptide, Bombesin, Conformational analysis, Molecular dynamics, Structure-activity analysis
Group of research
CEBIM - Molecular Biotechnology Centre
GBMI - Molecular and Industrial Biotechnology Group