Threshold for shattering fragmentation in collision-induced dissociation of the doubly protonated tripeptide TIK(H+)2

Literature Information

Publication Date 2018-07-17
DOI 10.1039/C8CP02577K
Impact Factor 3.676
Authors

Veronica Macaluso, Zahra Homayoon, William L. Hase


View Original

Abstract

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.

Related Literature

Two-dimensional zeolites: dream or reality?

Wieslaw J. Roth, Jiří Čejka

2011-02-08 Perspective

DOI: 10.1039/C0CY00027B

Inside front cover

Cover

DOI: 10.1039/C3CY90002A

Cell-like systems with riboswitch controlled gene expression

Laura Martini, Sheref S. Mansy

2011-08-25 Communication

DOI: 10.1039/C1CC13930D

Comparison of phase transfer agents in the aqueous biphasic hydroformylation of higher alkenes

Henriette Nowothnick, Anke Rost, Tobias Hamerla, Reinhard Schomäcker, Christian Müller, Dieter Vogt

2012-11-07 Paper

DOI: 10.1039/C2CY20629C

Model oxide supported MoS2 HDS catalysts: structure and surface properties

Federico Cesano, Serena Bertarione, Andrea Piovano, Giovanni Agostini, Mohammed Mastabur Rahman, Elena Groppo, Francesca Bonino, Domenica Scarano, Carlo Lamberti, Silvia Bordiga, Luciano Montanari, Lucia Bonoldi, Roberto Millini, Adriano Zecchina

2011-01-31 Paper

DOI: 10.1039/C0CY00050G

Breaking the Fischer–Tropsch synthesis selectivity: direct conversion of syngas to gasoline over hierarchical Co/H-ZSM-5 catalysts

Sina Sartipi, Kshitij Parashar, Michiel Makkee, Jorge Gascon, Freek Kapteijn

2012-12-06 Communication

DOI: 10.1039/C2CY20744C

Novel N,O-Cu(OAc)2 complex catalysed diastereo- and enantioselective 1,4-addition of glycine derivatives to alkylidene malonates

Ming Wang, Yu-Hua Shi, Jun-Fei Luo, Wenting Du, Xiao-Xin Shi, Wei-Ping Deng

2011-02-04 Paper

DOI: 10.1039/C0CY00001A

Iridium(iii) soft salts from dinuclear cationic and mononuclear anionic complexes for OLED devices

Gihane Nasr, Frédéric Dumur, Layla Beouch, Eddy Dumas, Gilles Clavier, Fabien Miomandre, Fabrice Goubard, Didier Gigmes, Denis Bertin, Guillaume Wantz, Cédric R. Mayer

2011-09-05 Communication

DOI: 10.1039/C1CC13733F

Retracted article: A novel approach for N2O decomposition over Rh-substituted hexaaluminate catalysts

Rachid Amrousse, Akimasa Tsutsumi, Ahmed Bachar

2012-12-05 Communication

DOI: 10.1039/C2CY20439H

Retracted Article: Measuring Si–C60 chemical forces via single molecule spectroscopy‡

Cristina Chiutu, Andrew Stannard, Adam M. Sweetman, Philip Moriarty

2011-08-24 Communication

DOI: 10.1039/C1CC14147C

You might also like

Compound Q&A

What industries use (1R,3S)-1,3-Cyclopentanediol (CAS: 16326-97-9)?

(1R,3S)-1,3-Cyclopentanediol finds applications in various industries. In the ph...

16326-97-9(1R,3S)-1,3-Cyclopen...
Compound Q&A

What precautions should be taken when handling N'-[4-(Dimethylamino)phenyl]-N,N-dimethyl-1,4-benzenediamine (CAS: 637-31-0)?

When handling N'-[4-(Dimethylamino)phenyl]-N,N-dimethyl-1,4-benzenediamine, it i...

637-31-0N'-[4-(Dimethylamino...
Compound Q&A

Are there alternatives to 5-(2,4-Difluorophenyl)-2-methoxypyrimidine (CAS: 1352318-16-1) in synthesis?

There are several alternatives to 5-(2,4-Difluorophenyl)-2-methoxypyrimidine in ...

1352318-16-15-(2,4-Difluoropheny...
Compound Q&A

What regulatory guidelines apply to 1-(3-Methoxyphenoxy)propan-2-ol (CAS: 382141-68-6)?

1-(3-Methoxyphenoxy)propan-2-ol (CAS: 382141-68-6) must comply with the Globally...

382141-68-61-(3-Methoxyphenoxy)...
Compound Q&A

Is Tetrodotoxin Citrate (CAS: 18660-81-6) safe?

Tetrodotoxin Citrate is extremely dangerous and should be handled with extreme c...

18660-81-6Tetrodotoxin Citrate
Compound Q&A

What are the main uses of 2-Methyl-2-propanyl [(1R,3S)-3-hydroxycyclopentyl]carbamate (CAS: 225641-84-9)?

2-Methyl-2-propanyl [(1R,3S)-3-hydroxycyclopentyl]carbamate (CAS: 225641-84-9) i...

225641-84-92-Methyl-2-propanyl ...
Compound Q&A

How should waste containing 4-(2-Hydroxyhexafluoroisopropyl)Benzoic Acid (CAS: 16261-80-6) be handled?

Waste containing 4-(2-Hydroxyhexafluoroisopropyl)Benzoic Acid (CAS: 16261-80-6) ...

16261-80-64-(2-Hydroxyhexafluo...
Compound Q&A

How is 2-Methyl-2-proanyl {(2S)-1-[(benzyloxy)amino]-3-hydroxy-3-methyl-1-oxo-2-butanyl}carbamate (CAS: 102507-19-7) typically synthesized?

2-Methyl-2-proanyl {(2S)-1-[(benzyloxy)amino]-3-hydroxy-3-methyl-1-oxo-2-butanyl...

102507-19-72-Methyl-2-propanyl ...
Compound Q&A

What is Benzeneethanamine, α-ethyl-, hydrochloride (1:1) (CAS: 20735-15-3)?

Benzeneethanamine, α-ethyl-, hydrochloride (1:1) is an organic compound with the...

20735-15-3Benzeneethanamine, α...
Compound Q&A

Are there alternatives to 3-{(E)-[4-(Dimethylamino)phenyl]diazenyl}benzoic acid (CAS: 20691-84-3) in synthesis?

In the synthesis of compounds similar to 3-{(E)-[4-(Dimethylamino)phenyl]diazeny...

20691-84-33-{(E)-[4-(Dimethyla...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.