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Títol: Computational investigation of the conformational profile of the four stereomers of Ac-L-Pro-c(3)Phe-NHMe (c(3)Phe= 2,3-methanophenylalanine)
Autor: Rodríguez García, Alejandro
Cantó Silva, Josep
Corcho Sánchez, Francisco José
Pérez González, Juan Jesús
Altres autors/autores: Universitat Politècnica de Catalunya. Departament d'Enginyeria Química
Matèries: Àrees temàtiques de la UPC::Enginyeria química
Pèptids
Estructura molecular
Tipus de document: Article
Descripció: The present report regards a computational study aimed at assessing the conformational profile of the four stereoisomers of the peptide Ace-Pro-c3Phe-NMe, previously reported to exhibit b-turn structures in dichloromethane with different type I/type II b-turn profiles. Molecular systems were represented at the molecular mechanics level using the parm96 parameterization of the AMBER force field. Calculations were carried out in dichloromethane using an implicit solvent approach. Characterization of the conformational features of the peptide analogs was carried out using simulated annealing (SA), molecular dynamics (MD) and replica exchange molecular dynamics (REMD). Present results show that MD calculations do not provide a reasonable sampling after 300 ns. In contrast, both SA and REMD provide similar results and agree well with experimental observations.
Altres identificadors i accés: Rodríguez, A. [et al.]. Computational investigation of the conformational profile of the four stereomers of Ac-L-Pro-c(3)Phe-NHMe (c(3)Phe= 2,3-methanophenylalanine). "Biopolymers", 2009, vol. 92, núm. 6, p. 518-524.
0006-3525
http://hdl.handle.net/2117/7536
Disponible al dipòsit:E-prints UPC
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