Ab initio molecular dynamics study of the hydrogen-deuterium exchange in bulk lithiumborohydride (LiBH4)

2009 ◽  
Vol 94 (14) ◽  
pp. 141903 ◽  
Author(s):  
M. Ramzan ◽  
R. Ahuja
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Deuterium Exchange ◽  
Ab Initio Molecular Dynamics ◽  
Hydrogen Deuterium Exchange ◽  
Hydrogen Deuterium

scholarly journals Conservation of the conformational dynamics and ligand binding within M49 enzyme family

RSC Advances ◽  
2018 ◽  
Vol 8 (24) ◽  
pp. 13310-13322 ◽  
Author(s):  
Saša Kazazić ◽  
Zrinka Karačić ◽  
Igor Sabljić ◽  
Dejan Agić ◽  
Marko Tomin ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Molecular Dynamics ◽  
Ligand Binding ◽  
Conformational Dynamics ◽  
Md Simulations ◽  
Dipeptidyl Peptidase ◽  
Deuterium Exchange ◽  
Hydrogen Deuterium Exchange ◽  
Enzyme Family ◽  
Hydrogen Deuterium

The hydrogen deuterium exchange (HDX) mass spectrometry combined with molecular dynamics (MD) simulations was employed to investigate conformational dynamics and ligand binding within the M49 family (dipeptidyl peptidase III family).

Possibility of hydrogen-deuterium exchange at surface irregularities of MgO: an ab initio MO study

1985 ◽  
Vol 149 (2-3) ◽  
pp. L53-L58
Author(s):  
Hiroaki Fujioka ◽  
Shinichi Yamabe ◽  
Yasunori Yanagisawa ◽  
Keiko Matsumura ◽  
Ryoitiro Huzimura
Keyword(s):  
Ab Initio ◽  
Deuterium Exchange ◽  
Hydrogen Deuterium Exchange ◽  
Surface Irregularities ◽  
Hydrogen Deuterium ◽  
Ab Initio Mo

Hydrogen/Deuterium Exchange and Molecular Dynamics Analysis of Amyloid Fibrils Formed by a D69K Charge-Pair Mutant of Human Apolipoprotein C-II

Biochemistry ◽  
2015 ◽  
Vol 54 (31) ◽  
pp. 4805-4814 ◽  
Author(s):  
Yu Mao ◽  
Courtney O. Zlatic ◽  
Michael D. W. Griffin ◽  
Geoffrey J. Howlett ◽  
Nevena Todorova ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Amyloid Fibrils ◽  
Deuterium Exchange ◽  
Dynamics Analysis ◽  
Hydrogen Deuterium Exchange ◽  
Human Apolipoprotein ◽  
Apolipoprotein C ◽  
Hydrogen Deuterium

Possibility of hydrogen-deuterium exchange at surface irregularities of MgO: An ab initio MO study

1985 ◽  
Vol 149 (2-3) ◽  
pp. L53-L58 ◽  
Author(s):  
Hiroaki Fujioka ◽  
Shinichi Yamabe ◽  
Yasunori Yanagisawa ◽  
Keiko Matsumura ◽  
Ryoitiro Huzimura
Keyword(s):  
Ab Initio ◽  
Deuterium Exchange ◽  
Hydrogen Deuterium Exchange ◽  
Surface Irregularities ◽  
Hydrogen Deuterium ◽  
Ab Initio Mo

Combustion Driven by Fragment-based Ab Initio Molecular Dynamics Simulation

2019 ◽  
Author(s):  
Liqun Cao ◽  
Jinzhe Zeng ◽  
Mingyuan Xu ◽  
Chih-Hao Chin ◽  
Tong Zhu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Large Scale ◽  
Methane Combustion ◽  
Combustion Method ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Computational Time ◽  
Combustion Mechanism ◽  
Daily Lives

Combustion is a kind of important reaction that affects people's daily lives and the development of aerospace. Exploring the reaction mechanism contributes to the understanding of combustion and the more efficient use of fuels. Ab initio quantum mechanical (QM) calculation is precise but limited by its computational time for large-scale systems. In order to carry out reactive molecular dynamics (MD) simulation for combustion accurately and quickly, we develop the MFCC-combustion method in this study, which calculates the interaction between atoms using QM method at the level of MN15/6-31G(d). Each molecule in systems is treated as a fragment, and when the distance between any two atoms in different molecules is greater than 3.5 Å, a new fragment involved two molecules is produced in order to consider the two-body interaction. The deviations of MFCC-combustion from full system calculations are within a few kcal/mol, and the result clearly shows that the calculated energies of the different systems using MFCC-combustion are close to converging after the distance thresholds are larger than 3.5 Å for the two-body QM interactions. The methane combustion was studied with the MFCC-combustion method to explore the combustion mechanism of the methane-oxygen system.

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