Chemical dynamics simulations of energy transfer, surface-induced dissociation, soft-landing, and reactive-landing in collisions of protonated peptide ions with organic surfaces

2016 ◽  
Vol 45 (13) ◽  
pp. 3595-3608 ◽  
Author(s):  
Subha Pratihar ◽  
George L. Barnes ◽  
William L. Hase
Keyword(s):  
Energy Transfer ◽  
Protonated Peptide ◽  
Chemical Dynamics ◽  
Peptide Ions ◽  
Soft Landing ◽  
Surface Induced Dissociation ◽  
Organic Surfaces ◽  
Dynamics Simulations ◽  
Reactive Landing

Different simulation approaches like MM, QM + MM, and QM/MM, were used to study surface-induced dissociation, soft-landing, and reactive-landing for the peptide-H+ + surface collisions.

Chemical Dynamics Simulations of Energy Transfer in Collisions of Protonated Peptide−Ions with a Perfluorinated Alkylthiol Self-Assembled Monolayer Surface

2008 ◽  
Vol 112 (25) ◽  
pp. 9377-9386 ◽  
Author(s):  
Li Yang ◽  
Oleg A. Mazyar ◽  
U. Lourderaj ◽  
Jiangping Wang ◽  
M. T. Rodgers ◽  
...  
Keyword(s):  
Energy Transfer ◽  
Protonated Peptide ◽  
Chemical Dynamics ◽  
Peptide Ions ◽  
Self Assembled Monolayer ◽  
Self Assembled ◽  
Dynamics Simulations

Mechanistic details of energy transfer and soft landing in ala2-H+ collisions with a F-SAM surface

2015 ◽  
Vol 17 (38) ◽  
pp. 24576-24586 ◽  
Author(s):  
S. Pratihar ◽  
N. Kim ◽  
S. C. Kohale ◽  
W. L. Hase
Keyword(s):  
Energy Transfer ◽  
Chem Phys ◽  
Chemical Dynamics ◽  
Soft Landing ◽  
Self Assembled Monolayer ◽  
Collisional Energy ◽  
Self Assembled ◽  
Dynamics Simulations ◽  
Collisional Energy Transfer ◽  
Phys Chem Chem Phys

Previous chemical dynamics simulations (Phys. Chem. Chem. Phys., 2014, 16, 23769–23778) were analyzed to delineate mechanistic details of collisional energy transfer and trapping/soft landing for collisions of N-protonated dialanine (ala2-H+) with a C8 perfluorinated self-assembled monolayer.

Chemical Dynamics Simulations of Energy Transfer for Propylbenzene Cation and He Collisions

2017 ◽  
Vol 121 (40) ◽  
pp. 7494-7502 ◽  
Author(s):  
Hyunsik Kim ◽  
Biswajit Saha ◽  
Subha Pratihar ◽  
Moumita Majumder ◽  
William L. Hase
Keyword(s):  
Energy Transfer ◽  
Chemical Dynamics ◽  
Dynamics Simulations

scholarly journals Chemical dynamics simulations of energy transfer in CH4 and N2 collisions

RSC Advances ◽  
2021 ◽  
Vol 11 (27) ◽  
pp. 16173-16178
Author(s):  
Sandhiya Lakshmanan ◽  
Hyunsik Kim ◽  
William L. Hase
Keyword(s):  
Energy Transfer ◽  
Chemical Dynamics ◽  
Dynamics Simulations

Chemical dynamics simulations have been performed to study the energy transfer from a hot N2 bath at 1000 K to CH4 fuel at 300 K at different bath densities ranging from 1000 kg m−3 to 30 kg m−3.

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

2019 ◽  
Vol 31 (1) ◽  
pp. 2-24 ◽  
Author(s):  
Ana Martin Somer ◽  
Veronica Macaluso ◽  
George L. Barnes ◽  
Li Yang ◽  
Subha Pratihar ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Collision Induced Dissociation ◽  
Chemical Dynamics ◽  
Organic Surfaces ◽  
Dynamics Simulations

Chemical dynamics simulations of CID of peptide ions: comparisons between TIK(H+)2 and TLK(H+)2 fragmentation dynamics, and with thermal simulations

2018 ◽  
Vol 20 (5) ◽  
pp. 3614-3629 ◽  
Author(s):  
Zahra Homayoon ◽  
Veronica Macaluso ◽  
Ana Martin-Somer ◽  
Maria Carolina Nicola Barbosa Muniz ◽  
Itamar Borges ◽  
...  
Keyword(s):  
Unimolecular Dissociation ◽  
Chemical Dynamics ◽  
Peptide Ions ◽  
Fragmentation Dynamics ◽  
Dynamics Simulations ◽  
Thermal Simulations

Unimolecular dissociation of tripeptides via chemical dynamics simulations with different activation modes.

Collision induced dissociation of protonated urea with N2: Effects of rotational energy on reactivity and energy transfer via chemical dynamics simulations

2011 ◽  
Vol 308 (2-3) ◽  
pp. 289-298 ◽  
Author(s):  
Yannick Jeanvoine ◽  
Marie-Pierre Gaigeot ◽  
William L. Hase ◽  
Kihyung Song ◽  
Riccardo Spezia
Keyword(s):  
Energy Transfer ◽  
Rotational Energy ◽  
Collision Induced Dissociation ◽  
Chemical Dynamics ◽  
Dynamics Simulations

Chemical Dynamics Simulations of Intermolecular Energy Transfer: Azulene + N2 Collisions

2016 ◽  
Vol 120 (27) ◽  
pp. 5187-5196 ◽  
Author(s):  
Hyunsik Kim ◽  
Amit K. Paul ◽  
Subha Pratihar ◽  
William L. Hase
Keyword(s):  
Energy Transfer ◽  
Chemical Dynamics ◽  
Intermolecular Energy ◽  
Intermolecular Energy Transfer ◽  
Dynamics Simulations
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