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.

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.

Data Reduction Through Increased Data Utilization in Chemical Dynamics Simulations

2017 ◽  
Vol 9 ◽  
pp. 57-66 ◽  
Author(s):  
Misha Ahmadian ◽  
Yu Zhuang ◽  
William L. Hase ◽  
Yong Chen
Keyword(s):  
Data Reduction ◽  
Chemical Dynamics ◽  
Data Utilization ◽  
Dynamics Simulations

The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory

2014 ◽  
Vol 185 (3) ◽  
pp. 1074-1080 ◽  
Author(s):  
Upakarasamy Lourderaj ◽  
Rui Sun ◽  
Swapnil C. Kohale ◽  
George L. Barnes ◽  
Wibe A. de Jong ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Software Package ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Chemical Dynamics ◽  
Tight Coupling ◽  
Dynamics Simulations

scholarly journals Recombination and chemical energy accommodation coefficients from chemical dynamics simulations: O/O2 mixtures reacting over a β-cristobalite (001) surface

2011 ◽  
Vol 13 (39) ◽  
pp. 17494 ◽  
Author(s):  
Víctor Morón ◽  
Pablo Gamallo ◽  
Ludovic Martin-Gondre ◽  
Cédric Crespos ◽  
Pascal Larregaray ◽  
...  
Keyword(s):  
Chemical Energy ◽  
Chemical Dynamics ◽  
Energy Accommodation ◽  
Accommodation Coefficients ◽  
Dynamics Simulations

Chemical Dynamics Simulations on Association and Ensuing Dissociation of a Benzene–Hexafluorobenzene Molecular System

2019 ◽  
Vol 123 (24) ◽  
pp. 5019-5026 ◽  
Author(s):  
Himashree Mahanta ◽  
Daradi Baishya ◽  
Sk. Samir Ahamed ◽  
Amit K. Paul
Keyword(s):  
Molecular System ◽  
Chemical Dynamics ◽  
Dynamics Simulations
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