In:
European Journal of Mass Spectrometry, SAGE Publications, Vol. 10, No. 5 ( 2004-10), p. 625-638
Abstract:
Invoking a number of theoretical levels ranging from HF/STO-3G to CCSD(T)/aug-cc-pVQZ, we have made a detailed survey of six potential energy surfaces (NH 4 + , NH 4 • , [CH 3 CONHCH 3 ]H + , [CH 3 CONHCH 3 ]H • , [HCONHCH 2 CONH 2 ]H + and [HCONHCH 2 CONH 2 ]H • ). In conjunction with this, ab inito direct dynamics calculations have been conducted, tracing out several hundred reaction trajectories to reveal details of the electron-capture dissociation mechanism. The model calculations suggest the possibility of a bimodal pattern where some of the radicals, formed upon recombination, dissociate almost directly within one picosecond, the remaining radicals being subject to complete energy redistribution with a subsequent dissociation occurring at the microsecond timescale. Both processes give rise to c and z backbone fragments, resulting from cleavage of N?C α bonds of the peptide chain.
Type of Medium:
Online Resource
ISSN:
1469-0667
,
1751-6838
Language:
English
Publisher:
SAGE Publications
Publication Date:
2004
detail.hit.zdb_id:
2021540-X
detail.hit.zdb_id:
2021340-2
SSG:
11
SSG:
12
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