Molecular dynamic simulations on the interaction between an HTPE polymer and energetic plasticizers in a solid propellant

RSC Advances ◽  
2015 ◽  
Vol 5 (65) ◽  
pp. 52844-52851 ◽  
Author(s):  
Xiao-long Fu ◽  
Xue-zhong Fan ◽  
Xue-hai Ju ◽  
Xiao-fei Qi ◽  
JI-zhen Li ◽  
...  
Keyword(s):  
Mechanical Property ◽  
Molecular Dynamics ◽  
Molecular Dynamic ◽  
Solid Propellant ◽  
Md Simulations ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Energetic Plasticizers

In order to explore effects of polymer and plasticizers on miscibility and mechanical property, molecular dynamics (MD) simulations is performed to investigate the Hydroxy Terminated PolyEther (HTPE) polymer and some energetic plasticizers.

Molecular dynamic simulations of pressure-driven water transport through polyamide nanofiltration membranes at different membrane densities

RSC Advances ◽  
2016 ◽  
Vol 6 (68) ◽  
pp. 63586-63596 ◽  
Author(s):  
Luying Wang ◽  
Randall S. Dumont ◽  
James M. Dickson
Keyword(s):  
Molecular Dynamics ◽  
Porous Structure ◽  
Molecular Dynamic ◽  
Water Transport ◽  
Aromatic Polyamide ◽  
Molecular Dynamic Simulations ◽  
Nanofiltration Membranes ◽  
Dynamic Simulations ◽  
Dynamics Simulations ◽  
Pressure Driven

The amorphous aromatic polyamide membranes with different membrane densities were modeled to study the porous structure of free-volume pores and the pressure-driven water transport by using molecular dynamics simulations.

Molecular dynamics investigations of an indicator displacement assay mechanism in a liquid crystal sensor

2017 ◽  
Vol 19 (35) ◽  
pp. 23924-23933 ◽  
Author(s):  
Qingyu Liu ◽  
Fang Zuo ◽  
Zhigang Zhao ◽  
Junxian Chen ◽  
Dingguo Xu
Keyword(s):  
Molecular Dynamics ◽  
Liquid Crystal ◽  
Molecular Dynamic ◽  
Sensor System ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Competition Mechanism ◽  
Binding Competition ◽  
System P ◽  
Displacement Assay

Molecular dynamic simulations were applied to address the binding competition mechanism in an IDA based LC sensor system.

Molecular dynamics study on cold-welding of 3D nanoporous composite structures

2018 ◽  
Vol 20 (17) ◽  
pp. 12288-12294 ◽  
Author(s):  
Hongjian Zhou ◽  
Jiejie Li ◽  
Yuehui Xian ◽  
Runni Wu ◽  
Guoming Hu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamic ◽  
Composite Structures ◽  
Molecular Dynamic Simulations ◽  
Cold Welding ◽  
Dynamic Simulations ◽  
Effects Of Temperature

Molecular dynamic simulations were used to explore the effects of temperature on cold-welding of nanoporous composite structures.

Water structures on a Pt(111) electrode from ab initio molecular dynamic simulations for a variety of electrochemical conditions

2020 ◽  
Vol 22 (19) ◽  
pp. 10431-10437 ◽  
Author(s):  
Sung Sakong ◽  
Axel Groß
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Molecular Dynamic ◽  
Metal Electrode ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Dynamics Simulations

Water structures on a Pt(111) metal electrode critically depend on the electrochemical conditions, as shown by ab initio molecular dynamics simulations.

Detection and characterization at nM concentration of oligomers formed by hIAPP, Aβ(1–40) and their equimolar mixture using SERS and MD simulations

2018 ◽  
Vol 20 (31) ◽  
pp. 20588-20596 ◽  
Author(s):  
Luisa D’Urso ◽  
Marcello Condorelli ◽  
Orazio Puglisi ◽  
Carmelo Tempra ◽  
Fabio Lolicato ◽  
...  
Keyword(s):  
Molecular Dynamic ◽  
Structural Investigation ◽  
Md Simulations ◽  
Equimolar Mixture ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations

We report a structural investigation on IAPP, Aβ(1–40) and their equimolar mixture at nM concentration using SERS spectroscopy and molecular dynamic simulations.

Molecular dynamics approaches to the design and synthesis of PCB targeting molecularly imprinted polymers: interference to monomer–template interactions in imprinting of 1,2,3-trichlorobenzene

2014 ◽  
Vol 12 (5) ◽  
pp. 844-853 ◽  
Author(s):  
Dougal Cleland ◽  
Gustaf D. Olsson ◽  
Björn C. G. Karlsson ◽  
Ian A. Nicholls ◽  
Adam McCluskey
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamic ◽  
Molecularly Imprinted Polymers ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Molecularly Imprinted ◽  
Imprinted Polymers ◽  
Design And Synthesis

Molecular dynamic simulations identify MeOH as disrupting the FM–T interactions and reducing imprinting efficacy with 1,2,3-trichlorobenzene (2).

scholarly journals Molecular dynamic simulations on TKX-50/HMX cocrystal

RSC Advances ◽  
2017 ◽  
Vol 7 (11) ◽  
pp. 6795-6799 ◽  
Author(s):  
Shuling Xiong ◽  
Shusen Chen ◽  
Shaohua Jin ◽  
Zhe Zhang ◽  
Yan Zhang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Molecular Dynamic ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Dynamics Simulations

TKX-50/HMX cocrystal model was established and calculated using PCFF force field by molecular dynamics simulations.

scholarly journals Comparative study of melting points of 3,4-bis(3-nitrofurazan-4-yl)furoxan (DNTF)/1,3,3-trinitroazetidine (TNAZ) eutectic compositions using molecular dynamic simulations

RSC Advances ◽  
2016 ◽  
Vol 6 (64) ◽  
pp. 59141-59149 ◽  
Author(s):  
Ning Liu ◽  
Svatopluk Zeman ◽  
Yuan-jie Shu ◽  
Zong-kai Wu ◽  
Bo-zhou Wang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Comparative Study ◽  
Molecular Dynamic ◽  
Dynamics Simulation ◽  
Molecular Dynamic Simulations ◽  
Melting Points ◽  
Dynamic Simulations

The melting points of 3,4-bis(3-nitrofurazan-4-yl)furoxan/1,3,3-trinitroazetidine eutectic compositions are precisely predicted by molecular dynamics simulation with different methods.

scholarly journals Conformational Preferences of Triantennary and Tetraantennary Hybrid N-Glycans in Solution: Insights from 20 μS Long Atomistic Molecular Dynamic Simulations

2020 ◽  
Author(s):  
Rajarshi Roy ◽  
Sayan Poddar ◽  
Parimal Kar
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molecular Dynamic ◽  
Conformational Dynamics ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Conformational Preferences ◽  
Dynamics Simulations

In the current study, we have investigated the conformational dynamics of a triantennary and a tetraantennary hybrid N-glycan associated with HIV glycoprotein using 20 micro-second long all-atom molecular dynamics simulations. <br>

scholarly journals Molecular Dynamic Simulations of Bromodomain and Extra-Terminal Protein 4 Bonded to Potent Inhibitors

Molecules ◽  
2021 ◽  
Vol 27 (1) ◽  
pp. 118
Author(s):  
Siao Chen ◽  
Yi He ◽  
Yajiao Geng ◽  
Zhi Wang ◽  
Lu Han ◽  
...  
Keyword(s):  
Molecular Dynamic ◽  
Md Simulations ◽  
Docking Studies ◽  
Molecular Dynamic Simulations ◽  
Terminal Protein ◽  
Dynamic Simulations ◽  
Binding Effect ◽  
Computational Alanine Scanning ◽  
Α Helix ◽  
Effect Of Inhibitors

Bromodomain and extra-terminal domain (BET) subfamily is the most studied subfamily of bromodomain-containing proteins (BCPs) family which can modulate acetylation signal transduction and produce diverse physiological functions. Thus, the BET family can be treated as an alternative strategy for targeting androgen-receptor (AR)-driven cancers. In order to explore the effect of inhibitors binding to BRD4 (the most studied member of BET family), four 150 ns molecular dynamic simulations were performed (free BRD4, Cpd4-BRD4, Cpd9-BRD4 and Cpd19-BRD4). Docking studies showed that Cpd9 and Cpd19 were located at the active pocket, as well as Cpd4. Molecular dynamics (MD) simulations indicated that only Cpd19 binding to BRD4 can induce residue Trp81-Ala89 partly become α-helix during MD simulations. MM-GBSA calculations suggested that Cpd19 had the best binding effect with BRD4 followed by Cpd4 and Cpd9. Computational alanine scanning results indicated that mutations in Phe83 made the greatest effects in Cpd9-BRD4 and Cpd19-BRD4 complexes, showing that Phe83 may play crucial roles in Cpd9 and Cpd19 binding to BRD4. Our results can provide some useful clues for further BCPs family search.

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