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Conformational aspects and molecular dynamics simulations of peptide hybrid materials

Autor
Aleman, C.; Bertran, O.; Jubany, J.; Revilla-López, G.; Torras, J.; Zanuy, D.
Tipus d'activitat
Capítol de llibre
Llibre
Peptide materials: from nanostructures to applications
Pàgina inicial
65
Pàgina final
104
Editorial
Wiley
Data de publicació
2013-01-01
ISBN
9781119953739 Obrir en finestra nova
DOI
https://doi.org/10.1002/9781118592403.ch3 Obrir en finestra nova
URL
http://onlinelibrary.wiley.com/doi/10.1002/9781118592403.ch3/summary Obrir en finestra nova
Resum
This chapter presents the principles and concepts of the main computational methodologies currently used to explore the conformational preferences of peptides and peptide-containing hybrid systems. Results derived from the conformational samplings of a large number of peptides with different sizes have been used to illustrate the strengths and weaknesses of the different computational approaches. Both concepts and examples have been presented considering a pedagogic level suitable for researcher...
Paraules clau
Amino Acids, Computational Chemistry, Conformational Analysis, Hybrid Materials, Molecular Dynamics, Molecular Mechanics, Molecular Modeling, Peptide, Peptide Design, Quantum Mechanics
Grup de recerca
CRnE - Centre de Recerca en Ciència i Enginyeria Multiescala de Barcelona
IMEM - Innovació, Modelització i Enginyeria en (BIO) Materials

Participants