【摘 要】
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Azobenzene derivatives have been widely used as a photoactive unit to trigger chemical and physical changes in biological systems and functional materials.In this presentation,we employ the hybrid qua
【机 构】
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Key Laboratory of Theoretical and Computational Photochemistry Ministry of Education College of Chem
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Azobenzene derivatives have been widely used as a photoactive unit to trigger chemical and physical changes in biological systems and functional materials.In this presentation,we employ the hybrid quantum mechanics/molecular mechanics(QM/MM)approach to simulate photo-triggered helix-coil transition for a peptide in water solution.The non-adiabatic transition was treated by Surface-Hopping(SH)algorithm for the QM part at CASSCF level,while the pure MD simulation was performed with a force field for the system in the ground state.We demonstrated that it is not only possible to reproduce photo-triggered folding and unfolding of a peptide by using a simple QM/MM MD strategy with surface hopping,but also to reveal the molecular mechanism lying at the basis of the photo-switch activity of the peptide environment on the azobenzene chromophore.
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