TY - JOUR
T1 - Threshold for shattering fragmentation in collision-induced dissociation of the doubly protonated tripeptide TIK(H+)2
AU - Macaluso, Veronica
AU - Homayoon, Zahra
AU - Spezia, Riccardo
AU - Hase, William L.
N1 - Funding Information:
We thank ANR DynBioReact (Grant No. ANR-14-CE06-0029-01), the National Science Foundation under Grant No. CHE-1416428, and the Robert A. Welch Foundation under Grant No. D-0005 for support. The simulations at Texas Tech University were performed with the computer clusters Chemdynm of the Hase Research Group and Hrothgar of the TTU High Performance Computing Center.
Publisher Copyright:
© 2018 the Owner Societies.
PY - 2018
Y1 - 2018
N2 - In a recent direct dynamics simulations of the collision induced dissociation (CID) of the doubly protonated tripeptide threonine-isoleucine-lysine and threonine-leucine-lysine ions, TIK(H+)2 and TLK(H+)2, a shattering fragmentation mechanism was found, in which the ion fragmented upon impact with N2 (Z. Homayoon et al., Phys. Chem. Chem. Phys., 2018, 20, 3614). In using models to interpret experiments of biological ion CID, it is important to know the collision energy threshold for the shattering mechanism. In the work presented here, direct dynamics simulations were performed to study shattering fragmentation versus the collision energy (Erel) for N2 + TIK(H+)2. From the probability of shattering fragmentation and the minimum energy transfer for fragmentation versus Erel, a threshold of ∼55 kcal mol-1 was identified for N2 + TIK(H+)2 shattering fragmentation. This threshold is substantially higher than the lowest activation energy of 14.7 kcal mol-1, found from direct dynamics simulations, for the thermal dissociation of TIK(H+)2.
AB - In a recent direct dynamics simulations of the collision induced dissociation (CID) of the doubly protonated tripeptide threonine-isoleucine-lysine and threonine-leucine-lysine ions, TIK(H+)2 and TLK(H+)2, a shattering fragmentation mechanism was found, in which the ion fragmented upon impact with N2 (Z. Homayoon et al., Phys. Chem. Chem. Phys., 2018, 20, 3614). In using models to interpret experiments of biological ion CID, it is important to know the collision energy threshold for the shattering mechanism. In the work presented here, direct dynamics simulations were performed to study shattering fragmentation versus the collision energy (Erel) for N2 + TIK(H+)2. From the probability of shattering fragmentation and the minimum energy transfer for fragmentation versus Erel, a threshold of ∼55 kcal mol-1 was identified for N2 + TIK(H+)2 shattering fragmentation. This threshold is substantially higher than the lowest activation energy of 14.7 kcal mol-1, found from direct dynamics simulations, for the thermal dissociation of TIK(H+)2.
UR - http://www.scopus.com/inward/record.url?scp=85051120627&partnerID=8YFLogxK
U2 - 10.1039/c8cp02577k
DO - 10.1039/c8cp02577k
M3 - Article
C2 - 30039132
AN - SCOPUS:85051120627
VL - 20
SP - 19744
EP - 19749
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
SN - 1463-9076
IS - 30
ER -