scholarly journals Cryogenic Spectroscopy and Quantum Molecular Dynamics Determine the Structure of Cyclic Intermediates Involved in Peptide Sequence Scrambling

2015 ◽  
Vol 6 (13) ◽  
pp. 2524-2529 ◽  
Author(s):  
Oleg Aseev ◽  
Marta A. S. Perez ◽  
Ursula Rothlisberger ◽  
Thomas R. Rizzo
Keyword(s):  
Molecular Dynamics ◽  
Peptide Sequence ◽  
Quantum Molecular Dynamics ◽  
Sequence Scrambling

scholarly journals Measurement of the sound velocity of shock compressed water

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Hua Shu ◽  
Jiangtao Li ◽  
Yucheng Tu ◽  
Junjian Ye ◽  
Junyue Wang ◽  
...  
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Equation Of State ◽  
Liquid Water ◽  
Diamond Anvil Cell ◽  
Quantum Molecular Dynamics ◽  
Laser Shock ◽  
Diamond Anvil ◽  
Ionization Processes ◽  
Sound Velocities

AbstractThe sound velocities of water in the Hugoniot states are investigated by laser shock compression of precompressed water in a diamond anvil cell. The obtained sound velocities in the off-Hugoniot region of liquid water at precompressed conditions are used to test the predictions of quantum molecular dynamics (QMD) simulations and the SESAME equation-of-state (EOS) library. It is found that the prediction of QMD simulations agrees with the experimental data while the prediction of SESAME EOS library underestimates the sound velocities probably due to its improper accounting for the ionization processes.

Quantum molecular dynamics simulations of liquid alkalies

1994 ◽  
Vol 101 (8) ◽  
pp. 7048-7057 ◽  
Author(s):  
D. L. Lynch ◽  
N. Troullier ◽  
J. D. Kress ◽  
L. A. Collins
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Quantum Molecular Dynamics ◽  
Dynamics Simulations

A divide-conquer-recombine algorithmic paradigm for large spatiotemporal quantum molecular dynamics simulations

2014 ◽  
Vol 140 (18) ◽  
pp. 18A529 ◽  
Author(s):  
Fuyuki Shimojo ◽  
Shinnosuke Hattori ◽  
Rajiv K. Kalia ◽  
Manaschai Kunaseth ◽  
Weiwei Mou ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Quantum Molecular Dynamics ◽  
Dynamics Simulations
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