Solubility and Membrane Permeability of Cyclic Dipeptides Approximately Estimated by Quantum Chemistry and Molecular Dynamics Calculations

2021 ◽  
Author(s):  
Koki Yanagi ◽  
Yuki Mitsuta ◽  
Kenta Takaoka ◽  
Teruyuki Takahashi ◽  
Kowit Hengphasatporn ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Quantum Chemistry ◽  
Membrane Permeability ◽  
Cyclic Dipeptides ◽  
Molecular Dynamics Calculations

Probing Detonation Physics and Chemistry Using Molecular Dynamics and Quantum Chemistry Techniques

1995 ◽  
Vol 418 ◽  
Author(s):  
M. D. Cook ◽  
J. Fellows ◽  
P. J. Haskins
Keyword(s):  
Molecular Dynamics ◽  
Quantum Chemistry ◽  
Energetic Materials ◽  
Molecular Level ◽  
Energetic Material ◽  
Macroscopic Models ◽  
Empirical Potentials ◽  
Quantum Chemistry Calculations ◽  
Molecular Dynamics Calculations ◽  
Computer Codes

AbstractModem quantum chemistry and molecular dynamics computer codes are powerful tools with which to study the physics and chemistry of energetic materials at the molecular level. Quantum chemistry calculations, on one or two energetic molecules, can give valuable information about the initial steps in their decomposition. Molecular dynamics calculations, even with empirical potentials, can yield important information about the physical processes involved in the initiation and growth of reaction of energetic materials. The combination of Molecular dynamics and quantum chemistry techniques offers the potential to probe energetic material reaction chemistry in real systems, in some detail, in the near future. Such an approach is vital if we are to be able to create new realistic macroscopic models within hydrocodes that can describe the initiation and growth of reaction in explosives. This paper gives an overview of the approach being adopted at DRA Fort Halstead to understanding energetic materials at the molecular level. In particular, the use of quantum chemistry and Molecular dynamics to help construct new macroscopic models will be discussed.

MOLECULAR DYNAMICS CALCULATIONS OF NEAR-CRITICAL LIQUID OXYGEN DROPLET SURFACE TENSION

2005 ◽  
Vol 15 (4) ◽  
pp. 413-422 ◽  
Author(s):  
Michael M. Micci ◽  
S. J. Lee ◽  
B. Vieille ◽  
C. Chauveau ◽  
Iskendar Gokalp
Keyword(s):  
Molecular Dynamics ◽  
Surface Tension ◽  
Droplet Surface ◽  
Liquid Oxygen ◽  
Molecular Dynamics Calculations

Dynamics and kinetics of the Si(1D) + H2/D2 reactions on a new global ab initio potential energy surface

2021 ◽  
Vol 23 (10) ◽  
pp. 6141-6153
Author(s):  
Jianwei Cao ◽  
Yanan Wu ◽  
Haitao Ma ◽  
Zhitao Shen ◽  
Wensheng Bian
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Quantum Dynamics ◽  
Energy Surface ◽  
Molecular Dynamics Calculations ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics ◽  
Kinetics Of

Quantum dynamics and ring polymer molecular dynamics calculations reveal interesting dynamical and kinetic behaviors of an endothermic complex-forming reaction.

Conformations of 2,4-Diphenylpentane:  A Quantum Chemistry and Gas-Phase Molecular Dynamics Simulation Study

1998 ◽  
Vol 102 (24) ◽  
pp. 4694-4702 ◽  
Author(s):  
Grant D. Smith ◽  
Chakravarthy Ayyagari ◽  
Richard L. Jaffe ◽  
Matthew Pekny ◽  
Aaron Bernarbo
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Quantum Chemistry ◽  
Gas Phase ◽  
Simulation Study ◽  
Dynamics Simulation
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