Effects of Noncovalent Interactions on the Impact Sensitivity of HNS-Based Cocrystals: A DFT Study

2018 ◽  
Vol 19 (2) ◽  
pp. 756-767 ◽  
Author(s):  
Xiao Zhao ◽  
Shiliang Huang ◽  
Yu Liu ◽  
Jinshan Li ◽  
Weihua Zhu
Keyword(s):  
Noncovalent Interactions ◽  
Impact Sensitivity ◽  
Dft Study ◽  
The Impact

scholarly journals Structural genomics approach to investigate deleterious impact of nsSNPs in conserved telomere maintenance component 1

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Arunabh Choudhury ◽  
Taj Mohammad ◽  
Nikhil Samarth ◽  
Afzal Hussain ◽  
Md. Tabish Rehman ◽  
...  
Keyword(s):  
Noncovalent Interactions ◽  
Md Simulations ◽  
Telomere Maintenance ◽  
Nucleotide Polymorphisms ◽  
Telomeric Dna ◽  
Congenital Diseases ◽  
Ob Fold ◽  
Significant Conformational Change ◽  
The Stability ◽  
The Impact

AbstractConserved telomere maintenance component 1 (CTC1) is an important component of the CST (CTC1-STN1-TEN1) complex, involved in maintaining the stability of telomeric DNA. Several non-synonymous single-nucleotide polymorphisms (nsSNPs) in CTC1 have been reported to cause Coats plus syndrome and Dyskeratosis congenital diseases. Here, we have performed sequence and structure analyses of nsSNPs of CTC1 using state-of-the-art computational methods. The structure-based study focuses on the C-terminal OB-fold region of CTC1. There are 11 pathogenic mutations identified, and detailed structural analyses were performed. These mutations cause a significant disruption of noncovalent interactions, which may be a possible reason for CTC1 instability and consequent diseases. To see the impact of such mutations on the protein conformation, all-atom molecular dynamics (MD) simulations of CTC1-wild-type (WT) and two of the selected mutations, R806C and R806L for 200 ns, were carried out. A significant conformational change in the structure of the R806C mutant was observed. This study provides a valuable direction to understand the molecular basis of CTC1 dysfunction in disease progression, including Coats plus syndrome.

scholarly journals Preparation and Characterization of Spherical Submicron CL-20 by Siphon Spray Refinement

2020 ◽  
Vol 2020 ◽  
pp. 1-9 ◽  
Author(s):  
Jiangtao Xing ◽  
Weili Wang ◽  
Wenzheng Xu ◽  
Tianle Yao ◽  
Jun Dong ◽  
...  
Keyword(s):  
Impact Sensitivity ◽  
X Ray Diffraction ◽  
Scanning Calorimetry ◽  
Crystal Forms ◽  
Refined Method ◽  
Diffraction Angle ◽  
Ultrasonic Assisted ◽  
The Impact ◽  
Thermal Stability Of

In order to improve the safety of hexanitrohexaazaisowurtzitane (CL-20), submicron CL-20 particles were prepared by a siphon ultrasonic-assisted spray refining experimental device. The samples were characterized by scanning electron microscopy (SEM), X-ray diffraction (XRD), and differential scanning calorimetry (DSC), and the impact sensitivity of the samples was tested. The results show that the particle size of siphon-refined CL-20 is about 800 nm~1 μm, which is more smooth, mellow, and dense than that of CL-20 prepared by a traditional pressure-refined method. The peak diffraction angle of pressure- and siphon-refined CL-20 is basically the same as that of raw CL-20, and their crystal forms are ε type. The peak strength of pressure- and siphon-refined CL-20 decreased obviously. The apparent activation energy of pressure-refined CL-20 and siphon-refined CL-20 is 13.3 kJ/mol and 11.95 kJ/mol higher than that of raw CL-20, respectively. The thermal stability of CL-20 is improved. The activation enthalpy (ΔH#) is significantly higher than that of raw CL-20, and the characteristic drop is 70.4% and 82.7% higher than that of raw CL-20. The impact sensitivity of siphon-refined CL-20 is lower than that of pressure-refined CL-20, so the safety performance of an explosive is improved obviously.

Study of the impact sensitivity of sodium azide and its mixtures with water

2013 ◽  
Vol 453 (1) ◽  
pp. 261-263 ◽  
Author(s):  
A. A. Denisaev ◽  
I. G. Assovskii ◽  
A. A. Berlin
Keyword(s):  
Sodium Azide ◽  
Impact Sensitivity ◽  
The Impact

scholarly journals Factors Impacting σ- and π-Hole Regions as Revealed by the Electrostatic Potential and Its Source Function Reconstruction: The Case of 4,4′-Bipyridine Derivatives

Molecules ◽  
2020 ◽  
Vol 25 (19) ◽  
pp. 4409
Author(s):  
Carlo Gatti ◽  
Alessandro Dessì ◽  
Roberto Dallocchio ◽  
Victor Mamane ◽  
Sergio Cossu ◽  
...  
Keyword(s):  
Electron Density ◽  
Electrostatic Potential ◽  
Source Function ◽  
Noncovalent Interactions ◽  
Conformational Search ◽  
Atomic Group ◽  
Group Contributions ◽  
Conformational Freedom ◽  
Molecular Patterns ◽  
The Impact

Positive electrostatic potential (V) values are often associated with σ- and π-holes, regions of lower electron density which can interact with electron-rich sites to form noncovalent interactions. Factors impacting σ- and π-holes may thus be monitored in terms of the shape and values of the resulting V. Further precious insights into such factors are obtained through a rigorous decomposition of the V values in atomic or atomic group contributions, a task here achieved by extending the Bader–Gatti source function (SF) for the electron density to V. In this article, this general methodology is applied to a series of 4,4′-bipyridine derivatives containing atoms from Groups VI (S, Se) and VII (Cl, Br), and the pentafluorophenyl group acting as a π-hole. As these molecules are characterized by a certain degree of conformational freedom due to the possibility of rotation around the two C–Ch bonds, from two to four conformational motifs could be identified for each structure through conformational search. On this basis, the impact of chemical and conformational features on σ- and π-hole regions could be systematically evaluated by computing the V values on electron density isosurfaces (VS) and by comparing and dissecting in atomic/atomic group contributions the VS maxima (VS,max) values calculated for different molecular patterns. The results of this study confirm that both chemical and conformational features may seriously impact σ- and π-hole regions and provide a clear analysis and a rationale of why and how this influence is realized. Hence, the proposed methodology might offer precious clues for designing changes in the σ- and π-hole regions, aimed at affecting their potential involvement in noncovalent interactions in a desired way.

scholarly journals Efficient Preparation and Performance Characterization of the HMX/F2602 Microspheres by One-Step Granulation Process

2017 ◽  
Vol 2017 ◽  
pp. 1-7 ◽  
Author(s):  
Conghua Hou ◽  
Xinlei Jia ◽  
Jingyu Wang ◽  
Yingxin Tan ◽  
Yuanping Zhang ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Thermal Stability ◽  
Particle Size ◽  
Particle Morphology ◽  
Xrd Analysis ◽  
Impact Sensitivity ◽  
Scanning Calorimetry ◽  
Granulation Process ◽  
One Step ◽  
The Impact

A new one-step granulation process for preparing high melting explosive- (HMX-) based PBX was developed. HMX/F2602 microspheres were successfully prepared by using HMX and F2602 as the main explosive and binder, respectively. The particle morphology, particle size, crystal structure, thermal stability, and impact sensitivity of the as-prepared HMX/F2602 microspheres were characterized by scanning electron microscopy (SEM), X-ray diffraction (XRD), laser particle size analyzer, differential scanning calorimetry (DSC), and impact sensitivity test, respectively. The SEM analysis indicated successful coating of F2602 on the surface of HMX, and the resulting particles are ellipsoidal or spherical with a median particle size of 940 nm; the XRD analysis did not show any change in the crystal structure after the coating and still has β-HNX crystal structure; according to the DSC analysis, HMX/F2602 prepared by the new method has better thermal stability compared to that prepared by the water suspension process. The impact sensitivity of HMX/F2602 prepared by this one-step granulation process decreased, and its characteristic height H50 increased from 37.62 to 40.13 cm, thus significantly improving the safety performance. More importantly, this method does not need the freeze-drying process after recrystallization, thus increasing the efficiency by 2 to 3 times.

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