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Citació: Revilla, G. [et al.]. NCAD, a database integrating the intrinsic conformational preferences of non-coded amino acids. "Journal of physical chemistry B", 10 Maig 2010, vol. 114, núm. 21, p. 7413-7422.
Títol: NCAD, a database integrating the intrinsic conformational preferences of non-coded amino acids
Autor: Alemán Llansó, Carlos Veure Producció científica UPC; Grodzinski, Piotr; Nussinov, Ruth; Revilla López, Guillermo Veure Producció científica UPC; Torras Costa, Juan Veure Producció científica UPC; Curcó, David; Casanovas, Jordi; Calaza, Maria Isabel; Zanuy Gomara, David Veure Producció científica UPC; Jimenez Sanz, Ana Isabel; Cativiela, Carlos
Data: 10-mai-2010
Tipus de document: Article
Resum: Peptides and proteins find an ever-increasing number of applications in the biomedical and materials engineering fields. The use of non-proteinogenic amino acids endowed with diverse physicochemical and structural features opens the possibility to design proteins and peptides with novel properties and functions. Moreover, nonproteinogenic residues are particularly useful to control the three-dimensional arrangement of peptidic chains, which is a crucial issue for most applications. However, information regarding such amino acidssalso called non-coded, non-canonical, or non-standardsis usually scattered among publications specialized in quite diverse fields as well as in patents. Making all these data useful to the scientific community requires new tools and a framework for their assembly and coherent organization. We have successfully compiled, organized, and built a database (NCAD, Non-Coded Amino acids Database) containing information about the intrinsic conformational preferences of non-proteinogenic residues determined by quantum mechanical calculations, as well as bibliographic information about their synthesis, physical and spectroscopic characterization, conformational propensities established experimentally, and applications. The architecture of the database is presented in this work together with the first family of non-coded residues included, namely, R-tetrasubstituted R-amino acids. Furthermore, the NCAD usefulness is demonstrated through a test-case application example.
ISSN: 1520-6106
URI: http://hdl.handle.net/2117/7432
DOI: 10.1021/jp102092m
Versió de l'editor: http://pubs.acs.org/doi/abs/10.1021/jp102092m?prevSearch=%255Bauthor%253A%2Bjuan%2Btorras%255D&searchHistoryKey=
Apareix a les col·leccions:IMEM - Innovació, Modelització i Enginyeria en (BIO) Materials. Articles de revista
Departament d'Enginyeria Química. Articles de revista
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