Effects of projectile orientation and surface impact site on the efficiency of projectile excitation in surface-induced dissociation

Rahaman, Asif; Zhou, Jing Brian; Hase, William L.

doi:10.1016/j.ijms.2005.12.020

Cited by 25 publications

(30 citation statements)

References 28 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The ⌬E int , ⌬E surf , and E f energy-transfer percentages for gly 8 -H ϩ ϩ diamond {111} are compared, in Table 3, with those determined in previous simulations for gly n -H ϩ (n ϭ 1,2,3,5) ions colliding with diamond {111} [6,9,10,17,18,39]. A number of important findings are present in this table and discussed in the following.…”

Section: Energy Transfer Efficienciesmentioning

confidence: 92%

Importance of shattering fragmentation in the surface-induced dissociation of protonated octaglycine

Park

Deb

Song

et al. 2009

J. Am. Soc. Mass Spectrom.

Self Cite

View full text Add to dashboard Cite

A QM ϩ MM direct chemical dynamics simulation was performed to study collisions of protonated octaglycine, gly 8 -H ϩ , with the diamond {111} surface at an initial collision energy E i of 100 eV and incident angle i of 0°and 45°. The semiempirical model AM1 was used for the gly 8 -H ϩ intramolecular potential, so that its fragmentation could be studied. Shattering dominates gly 8 -H ϩ fragmentation at i ϭ 0°, with 78% of the ions dissociating in this way. At i ϭ 45°shattering is much less important. For i ϭ 0°there are 304 different pathways, many related by their backbone cleavage patterns. For the i ϭ 0°fragmentations, 59% resulted from both a-x and b-y cleavages, while for i ϭ 45°70% of the fragmentations occurred with only a-x cleavage. For i ϭ 0°, the average percentage energy transfers to the internal degrees of freedom of the ion and the surface, and the energy remaining in ion translation are 45%, 26%, and 29%. For 45°these percentages are 26%, 12%, and 62%. The percentage energy-transfer to ⌬E int for i ϭ 0°is larger than that reported in previous experiments for collisions of des-Arg 1 -bradykinin with a diamond surface at the same i . This difference is discussed in terms of differences between the model diamond surface used in the simulations and the diamond surface prepared for the experiments. (J Am Soc Mass Spectrom 2009, 20, 939 -948)

show abstract

Section: Energy Transfer Efficienciesmentioning

confidence: 92%

Importance of shattering fragmentation in the surface-induced dissociation of protonated octaglycine

Park

Deb

Song

et al. 2009

J. Am. Soc. Mass Spectrom.

Self Cite

View full text Add to dashboard Cite

show abstract

“…Percentages of E i transferred to ∆E int , ∆E surf , E f are summarized in Table 1 for simulations that have been performed for peptide-H + + surface collisions. [103][104][105][106][107][108][109][110][111][112] Uncertainties of the percentages range from 1-2%. In the following, these energy transfer efficiencies are considered as a function of E i and θ i , the surface, peptide-H + and its size, the V ion intramolecular potential, and dynamics of the ion-surface collision.…”

Section: B Peptide-h + + Surface Energy Transfer Efficienciesmentioning

confidence: 99%

Role of Chemical Dynamics Simulations in Mass Spectrometry Studies of Collision-Induced Dissociation and Collisions of Biological Ions with Organic Surfaces

Somer

Macaluso

Barnes

et al. 2019

J. Am. Soc. Mass Spectrom.

Self Cite

View full text Add to dashboard Cite

In this article, a perspective is given of chemical dynamics simulations of collisions of biological ions with surfaces and of collision-induced dissociation (CID) of ions. The simulations provide an atomic-level understanding of the collisions and, overall, are in quite good agreement with experiment. An integral component of ion/surface collisions is energy transfer to the internal degrees of freedom of both the ion and the surface. The simulations reveal how this energy transfer depends on the collision energy, incident angle, biological ion, and surface. With energy transfer to the ion's vibration fragmentation may occur, i.e. surface-induced dissociation (SID), and the simulations discovered a new fragmentation mechanism, called shattering, for which the ion fragments as it collides with the surface. The simulations also provide insight into the atomistic dynamics of soft-landing and reactive-landing of ions on surfaces. The CID simulations compared activation by multiple "soft" collisions, resulting in random excitation, versus high energy single collisions and non-random excitation. These two activation methods may result in different fragment ions. Simulations provide fragmentation products in agreement with experiments, and hence can provide additional information regarding the reaction mechanisms taking place in experiment. Such studies paved the way on using simulations as an independent and predictive tool in increasing fundamental understanding of CID and related processes.

show abstract

“…The kinetic energies, identities, and scattering angles of product ions are measured and momentum conservation laws are followed by integration over scattering angles gives the collisional energy deposition function [10,[42][43][44][45][46]. Theoretical simulations of the collisions [47][48][49][50][51] and comparing the observed fragmentation with theoretical predictions based on ab initio energies and statistical factors of the transition states, combined with unimolecular RRKM calculations, were also applied [52,53]. Other specific examples include internal energy estimations for the ions of benzene [54,55] bromobenzene [56], butylbenzene [57], and small peptides [10,15,24,25,[58][59][60][61].…”

Section: Thermal Extrapolation For Ion Thermometry and Comparison Wimentioning

confidence: 99%

“…This suggests that the collisions deposit more energy into the recoil translational energy than into the internal energy. Of course, energy partitioning is complex and requires more detailed analysis such as, for example, the dynamic simulations by Hase and coworkers [47][48][49][50][51].…”

Section: Thermal Extrapolation For Ion Thermometry and Comparison Wimentioning

confidence: 99%

A thermal extrapolation method for the effective temperatures and internal energies of activated ions

Meot‐Ner¹,

Somogyi²

2007

International Journal of Mass Spectrometry

View full text Add to dashboard Cite

Effects of projectile orientation and surface impact site on the efficiency of projectile excitation in surface-induced dissociation

Cited by 25 publications

References 28 publications

Importance of shattering fragmentation in the surface-induced dissociation of protonated octaglycine

Importance of shattering fragmentation in the surface-induced dissociation of protonated octaglycine

Role of Chemical Dynamics Simulations in Mass Spectrometry Studies of Collision-Induced Dissociation and Collisions of Biological Ions with Organic Surfaces

A thermal extrapolation method for the effective temperatures and internal energies of activated ions

Contact Info

Product

Resources

About