Please use this identifier to cite or link to this item: http://hdl.handle.net/20.500.12779/5686
Title: A novel biomimetic photochemical switch at work: design of a photomodulable peptide
Authors: Sinicropi, Adalgisa 
Bernini, Caterina
Basosi, Riccardo 
Olivucci, Massimo 
Keywords: PHOTORESPONSIVE CROWN ETHERS; MOLECULAR-DYNAMICS; CELL-ADHESION; RGD PEPTIDES; CONFORMATIONAL STATES; INTEGRIN ANTAGONISTS; PERTURBATION-THEORY; CYCLIC PEPTIDE; AZOBENZENE
Issue Date: 2009
Project: None 
Journal: PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES
Abstract: 
We report the outcomes of our recent computational and experimental work for the development of a novel biomimetic molecular switch. Furthermore, we present the new results on the design andcomputational characterization of a “functional” cyclic peptidomimetic formed by the switchconjugated to a biologically active peptide: the RGD sequence involved in the control of cell adhesion.Structural properties of the construct are investigated in aqueous solution using molecular dynamics(MD) simulations. Analysis ofMD trajectories reveals that, for each diastereoisomer of the switch (E or Z), different conformations are stabilized. Electrostatic and spectroscopic properties of such conformers are evaluated by means of ab initio multiconfiguration quantum chemical method implemented in a quantum-mechanical/molecular-mechanic (CASPT2//CASSCF/6-31G*/AMBER) scheme.
Description: 
91980
URI: http://hdl.handle.net/20.500.12779/5686
ISSN: 1474-905X
DOI: 10.1039/b906271h
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