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Does Thermal Breathing Affect Collision Cross Sections of Gas-Phase Peptide Ions? An Ab Initio Molecular Dynamics Study

Ab initio molecular dynamics (AIMD) with density functional theory (DFT) was applied to explore conformational motions and collision cross sections (Ω) of folded (2) and extended (7) conformers of doubly charged peptide ions, (Ala–Ala–Leu–Arg + 2H)(2+), in the gas phase at 300 and 473 K. The experim...

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Bibliografski detalji
Izdano u:J Phys Chem Lett
Glavni autori: Pepin, Robert, Petrone, Alessio, Laszlo, Kenneth J., Bush, Matthew F., Li, Xiaosong, Tureček, František
Format: Artigo
Jezik:Inglês
Izdano: 2016
Teme:
Online pristup:https://ncbi.nlm.nih.gov/pmc/articles/PMC5032842/
https://ncbi.nlm.nih.gov/pubmed/27389035
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpclett.6b01187
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