当前位置： SCI文献检索 > JOURNAL OF MOLECULAR MODELING期刊下所有文献 > A comparative theoretical investigation into the strength of the trigger-bond in the Na⁺, Mg²⁺ and HF complexes involving the nitro group of R-NO₂ (R = -CH₃, -NH₂ and -OCH₃) or the C = C bond of (E)-O₂N-CH = CH-NO₂.

A comparative theoretical investigation into the strength of the trigger-bond in the Na⁺, Mg²⁺ and HF complexes involving the nitro group of R-NO₂ (R = -CH₃, -NH₂ and -OCH₃) or the C = C bond of (E)-O₂N-CH = CH-NO₂.

Abstract：

:A comparative theoretical investigation into the change in strength of the trigger-bond upon formation of the Na(+), Mg(2+) and HF complexes involving the nitro group of RNO₂ (R = -CH₃, -NH₂, -OCH₃) or the C = C bond of (E)-O₂N-CH = CH-NO₂ was carried out using the B3LYP and MP2(full) methods with the 6-311++G**, 6-311++G(2df,2p) and aug-cc-pVTZ basis sets. Except for the Mg(2+)⋯π system with (E)-O2N-CH = CH-NO₂ (i.e., C₂H₂N₂O₄⋯Mg(2+)), the strength of the trigger-bond X-NO₂ (X = C, N or O) was enhanced upon complex formation. Furthermore, the increment of bond dissociation energy of the X-NO₂ bond in the Na(+) complex was far greater than that in the corresponding HF system. Thus, the explosive sensitivity in the former might be lower than that in the latter. For C₂H₂N₂O₄⋯Mg(2+), the explosive sensitivity might also be reduced. Therefore, it is possible that introducing cations into the structure of explosives might be more efficacious at reducing explosive sensitivity than the formation of an intermolecular hydrogen-bonded complex. AIM, NBO and electron density shifts analyses showed that the electron density shifted toward the X-NO₂ bond upon complex formation, leading to a strengthened X-NO₂ bond and possibly reduced explosive sensitivity.

journal_name

J Mol Model

journal_title

Journal of molecular modeling

authors

Zhang L,Ren FD,Cao DL,Wang JL,Gao JF

doi

10.1007/s00894-013-1793-0

subject

Has Abstract

pub_date

2013-06-01 00:00:00

pages

2499-507

issue

6

eissn

1610-2940

issn

0948-5023

journal_volume

19

pub_type

杂志文章

相关文献

JOURNAL OF MOLECULAR MODELING文献大全
  • Computational models for the shuttling motion of the macrocycle in rotaxane-based molecular switches.

    abstract：:The shuttling motion of a macrocycle in rotaxane-based molecular switching devices has been studied by computational density functional methods. In the test case, energy profiles corresponding to the dethreading process of different types of guest molecules in a cyclobis(paraquat-p-phenylene) host verified the experim...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-008-0331-y

    authors： Hirva P,Haukka M,Pakkanen TA

    更新日期：2008-10-01 00:00:00

  • Interaction between shrimp and white spot syndrome virus through PmRab7-VP28 complex: an insight using simulation and docking studies.

    abstract：:White spot disease is a devastating disease of shrimp Penaeus monodon in which the shrimp receptor protein PmRab7 interacts with viral envelop protein VP28 to form PmRab7-VP28 complex, which causes initiation of the disease. The molecular mechanism implicated in the disease, the dynamic behavior of proteins as well as...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-012-1672-0

    authors： Verma AK,Gupta S,Verma S,Mishra A,Nagpure NS,Singh SP,Pathak AK,Sarkar UK,Singh SP,Singh M,Seth PK

    更新日期：2013-03-01 00:00:00

  • Ab initio molecular dynamics of free radical-induced oxidation of ergothioneine.

    abstract：:Ergothioneine (2-mercaptohistidine trimethylbetaine) is a very stable natural compound largely present in cells and tissues of plants and mammals. The biological role of ET is still incompletely understood but its antioxidant properties are well assessed experimentally. However, no theoretical study had been performed...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-019-4220-3

    authors： Lespade L

    更新日期：2019-10-26 00:00:00

  • Structure-based discovery of small molecule APC-Asef interaction inhibitors: In silico approaches and molecular dynamics simulations.

    abstract：:Colorectal cancer, which is considered one of the leading causes of mortality worldwide, develops through the formation of benign polyps on the inner colon or rectum wall. Truncations in adenomatous polyposis coli (APC) gene lead to the spread of the disease in the entire colon region when combined with the guanine nu...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-020-04467-5

    authors： Jadav SS,Macalino SJY,Alluri R

    更新日期：2020-07-16 00:00:00

  • Insight into the structural stability of wild type and mutants of the tobacco etch virus protease with molecular dynamics simulations.

    abstract：:The efficiency and high specificity of tobacco etch virus protease (TEVp) has made it widely used for cleavage of recombinant fusion proteins. However, TEVp suffers from a few intrinsic defects such as self-cleavage, poorly expressed in E. coli and less soluble. So some mutants were designed to improve it, such as S21...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-013-1930-9

    authors： Wang Y,Zhu GF,Ren SY,Han YG,Luo Y,Du LF

    更新日期：2013-11-01 00:00:00

  • Solvent accessible surface area approximations for rapid and accurate protein structure prediction.

    abstract：:The burial of hydrophobic amino acids in the protein core is a driving force in protein folding. The extent to which an amino acid interacts with the solvent and the protein core is naturally proportional to the surface area exposed to these environments. However, an accurate calculation of the solvent-accessible surf...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-009-0454-9

    authors： Durham E,Dorr B,Woetzel N,Staritzbichler R,Meiler J

    更新日期：2009-09-01 00:00:00

  • Modeling the adsorption of aromatic compounds on the TiO2/SiO2 catalyst.

    abstract：:The Grand Canonical Monte Carlo method was used to analyse the phenomenon of adsorption of aromatic compounds (i.e. phenol, toluene, benzoic acid and salicylic acid) on the surface of the titania-silica (TiO2/SiO2) catalyst. We found that different types of interactions play important roles in the adsorption of molecu...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-007-0189-4

    authors： Szyja B,Brodzik K

    更新日期：2007-07-01 00:00:00

  • BODIPY for photodynamic therapy applications: computational study of the effect of bromine substitution on 1O2 photosensitization.

    abstract：:Density functional theory and its time-dependent extension (DFT, TDDFT) were employed to establish the feasibility of using a series of 4,4-difluoro-4-bora-3a,4a-diaza-s-indacenes (BODIPYs) in photodynamic therapy. Their absorption electronic spectra, singlet-triplet energy gaps, and spin-orbit matrix elements were co...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-018-3727-3

    authors： Ponte F,Mazzone G,Russo N,Sicilia E

    更新日期：2018-06-29 00:00:00

  • Protein subunit interfaces: A statistical analysis of hot spots in Sm proteins.

    abstract：:The distinguishing property of Sm protein associations is very high stability. In order to understand this property, we analyzed the interfaces and compared the properties of Sm protein interfaces with those of a test set, the Binding Interface Database (BID). The comparison revealed that the main differences between ...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-010-0787-4

    authors： Stojanović SD,Zarić BL,Zarić SD

    更新日期：2010-11-01 00:00:00

  • Identification of novel, less toxic PTP-LAR inhibitors using in silico strategies: pharmacophore modeling, SADMET-based virtual screening and docking.

    abstract：:Human leukocyte antigen-related (PTP-LAR) is a receptor-like transmembrane phosphatase and a potential target for diabetes, obesity and cancer. In the present study, a sequence of in silico strategies (pharmacophore mapping, a 3D database searching, SADMET screening, and docking and toxicity studies) was performed to ...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-011-1037-0

    authors： Ajay D,Sobhia ME

    更新日期：2012-01-01 00:00:00

  • Theoretical study of CO oxidation on cationic, neutral, and anionic AuM dimers (M = Pd and Ag).

    abstract：:The CO and O2 adsorption as well as CO oxidation on cationic, neutral, and anionic AuM dimers (M = Pd, Ag) are studied by density functional calculations. Our results show that CO and O2 are adsorbed more stably on AuPd dimers than on AuAg dimers with corresponding charge state. O2 is favorable to be adsorbed on Pd at...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-014-2313-6

    authors： Chen X,Lu RF,Kan EJ,Liu YZ,Xiao CY,Deng KM

    更新日期：2014-06-01 00:00:00

  • Investigating the effects of point mutations on the affinity between the cyanobacterial lectin microvirin and high mannose-type glycans present on the HIV envelope glycoprotein.

    abstract：:Human immunodeficiency virus (HIV) infections continue to exert an enormous impact on global human health. This led experts to emphasize the importance of new measures for preventing HIV infections, including the development of vaccines and novel drugs. In this context, a promising approach involves the use of lectins...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-016-3137-3

    authors： Conceição de Souza R,de Medeiros Muniz G,Siqueira AS,de Melo Lima A,da Silva AP,Gonçalves EC,da Silva Gonçalves Vianez Júnior JL

    更新日期：2016-11-01 00:00:00

  • A theoretical study on the halogen bonding interactions of C6F5I with a series of group 10 metal monohalides.

    abstract：:The halogen bonding interactions between C6F5I and a series of transition metal monohalides trans-[M(X)(2-C5NF4)-(PR3)2] (M = Ni, Pd, Pt; X = F, Cl, Br; R = Me, Cy) have been studied with quantum chemical calculations. Optimized geometries of the halogen bonding complexes indicate that angles C1-I···X are basically li...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-013-1910-0

    authors： Cheng N,Liu Y,Zhang C,Liu C

    更新日期：2013-09-01 00:00:00

  • A theoretical study of substituent effects on tautomerism of 2-hydroxybenzimidazoles.

    abstract：:The geometries, relative stabilities of some 4(7) and 5(6) substituted 2-hydroxybenzimidazole derivatives were calculated with full geometry optimization using AM1 and PM3 in aqueous phase. With the exception of molecules 4, 6 and 7 for all the 4(7) and 5(6) substituted 2-hydroxybenzimidazole derivatives the 3H and ke...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-003-0150-0

    authors： Oğretir C,Yarligan S,Berber H,Arslan T,Topal S

    更新日期：2003-12-01 00:00:00

  • Combined structure- and ligand-based pharmacophore modeling and molecular dynamics simulation studies to identify selective inhibitors of MMP-8.

    abstract：:Matrix metalloproteinase-8 (MMP-8) is the key mediator in initiating type I collagen degradation and is associated with rheumatoid arthritis. In the present study, a pharmacophore hypothesis was developed based on selective non zinc binding inhibitors of MMP-8. The pharmacophore hypothesis was refined manually and val...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-014-2191-y

    authors： Kalva S,Vinod D,Saleena LM

    更新日期：2014-05-01 00:00:00

  • First principles simulation of temperature dependent electronic transition of FM-AFM phase BFO.

    abstract：:Understanding how temperature affects the electronic transitions of BFO is important for design of BiFeO3 (BFO)-based temperature-sensitive device. Hitherto, however, there have been only very limited reports of the quantitative simulation. Here, we used density functional theory (DFT) and two-dimensional correlation ...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-015-2583-7

    authors： Bian L,Xu JB,Song MX,Dong FQ,Dong HL,Shi FN,Zhang XY,Duan T

    更新日期：2015-04-01 00:00:00

  • Behavior of BsoBI endonuclease in the presence and absence of DNA.

    abstract：:BsoBI is a type II restriction endonuclease belonging to the EcoRI family. There is only one previously published X-ray structure for this endonuclease: it shows a homodimer of BsoBI completely encircling DNA in a tunnel. In this work, molecular dynamics simulations were employed to elucidate possible ways in which DN...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-017-3557-8

    authors： Štěpán J,Kabelka I,Koča J,Kulhánek P

    更新日期：2017-12-20 00:00:00

  • Influence of doped nitrogen and vacancy defects on the thermal conductivity of graphene nanoribbons.

    abstract：:A systematic investigation of the thermal conductivity of zigzag graphene nanoribbons (ZGNRs) doped with nitrogen and containing a vacancy defect was performed using reverse nonequilibrium molecular dynamics (RNEMD). The investigation showed that the thermal conductivity of the ZGNRs was significantly reduced by nitro...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-013-1937-2

    authors： Yang H,Tang Y,Gong J,Liu Y,Wang X,Zhao Y,Yang P,Wang S

    更新日期：2013-11-01 00:00:00

  • Structure-based and shape-complemented pharmacophore modeling for the discovery of novel checkpoint kinase 1 inhibitors.

    abstract：:Checkpoint kinase 1 (Chk1), a member of the serine/threonine kinase family, is an attractive therapeutic target for anticancer combination therapy. A structure-based modeling approach complemented with shape components was pursued to develop a reliable pharmacophore model for ATP-competitive Chk1 inhibitors. Common ch...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-009-0630-y

    authors： Chen XM,Lu T,Lu S,Li HF,Yuan HL,Ran T,Liu HC,Chen YD

    更新日期：2010-07-01 00:00:00

  • Rational design of carbonitrile-carboxaldehyde cation receptor models: probing the nature of the heteroatom-metal interaction.

    abstract：:In this work, hybrid functional and G4 methods were employed in the rational design of carbonitrile-carboxaldehyde receptor models for cation recognition. Electron-sharing and ionic interactions between the models and the cations were analyzed utilizing the concepts of overlap population, atomic valence, electrostatic...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-014-2428-9

    authors： Rosli AN,Abu Bakar MA,Lee VS,Zain SM,Ahmad MR,Abdul Manan NS,Alias Y,Woi PM

    更新日期：2014-09-01 00:00:00

  • Docking study and binding free energy calculation of poly (ADP-ribose) polymerase inhibitors.

    abstract：:Recently, the massively parallel computation of absolute binding free energy with a well-equilibrated system (MP-CAFEE) has been developed. The present study aimed to determine whether the MP-CAFEE method is useful for drug discovery research. In the drug discovery process, it is important for computational chemists t...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-010-0728-2

    authors： Ohno K,Mitsui T,Tanida Y,Matsuura A,Fujitani H,Niimi T,Orita M

    更新日期：2011-02-01 00:00:00

  • Comparison of the electronic properties, and thermodynamic and kinetic parameters of the aquation of selected platinum(II) derivatives with their anticancer IC50 indexes.

    abstract：:Three potential anticancer agents {trans-[PtCl(2)(NH(3))(thiazole)], cis-[PtCl(2)(NH(3))(piperidine)], and PtCl(2)(NH(3))(cyclohexylamine) (JM118)} were explored and compared with cisplatin and the inactive [PtCl(dien)](+) complex. Basic electronic properties, bonding and stabilization energies were determined, and th...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-008-0285-0

    authors： Bradác O,Zimmermann T,Burda JV

    更新日期：2008-08-01 00:00:00

  • An analysis of hydrophobic interactions of thymidylate synthase with methotrexate: free energy calculations involving mutant and native structures bound to methotrexate.

    abstract：:Since the human body for many reasons can adapt and become resistant to drugs, it is important to develop and validate computer aided drug design (CADD) methods that could help predict binding affinity changes that can result from these resistant enzymes. The free energy perturbation (FEP) methodology is the most accu...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-009-0535-9

    authors： Reddy RN,Mutyala RR,Aparoy P,Reddanna P,Reddy MR

    更新日期：2010-02-01 00:00:00

  • Benchmarking and optimization of molecular simulation models of zinc dialkyldithiophosphate and calcium sulfonate oil additives.

    abstract：:We present an ab initio based molecular mechanics model for prominent additives used in lubricants to moderate oil-steel interfaces. The force field is created for zinc dialkyldithiophosphate and calcium sulfonate charge neutral ligand-ion-ligand complexes and benchmarked to the widely spread generalized amber force f...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-019-3980-0

    authors： Ectors P,Zahn D

    更新日期：2019-03-25 00:00:00

  • Theoretical studies of nickel-catalyzed ring-opening hydroacylation of methylenecyclopropanes and benzaldehydes.

    abstract：:Density functional theory (DFT) was used to investigate nickel-catalyzed ring-opening hydroacylation of methylenecyclopropanes and benzaldehydes. The results indicated that the Ni-P(n-Bu)3 complex exhibited much more excellent catalysis than the other two complexes (Ni-PMe3 and Ni-P(t-Bu)3). The hydrogen migration was...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-015-2754-6

    authors： Wang F,Zhu S,Meng Q,Yin H

    更新日期：2015-08-01 00:00:00

  • Large-scale virtual screening for the identification of new Helicobacter pylori urease inhibitor scaffolds.

    abstract：:Here, we report a structure-based virtual screening of the ZINC database (containing about five million compounds) by computational docking and the analysis of docking energy calculations followed by in vitro screening against H. pylori urease enzyme. One of the compounds selected showed urease inhibition in the low m...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-011-1310-2

    authors： Azizian H,Nabati F,Sharifi A,Siavoshi F,Mahdavi M,Amanlou M

    更新日期：2012-07-01 00:00:00

  • Theoretical study of photophysical properties of 1,4-dihydropyrrolo[3,2-b]pyrrole-cored branched molecules with thienylenevinylene arms toward broad absorption spectra for solar cells.

    abstract：:A series of oligo(thienylenevinylene) derivatives with 1,4-dihydropyrrolo[3,2-b]pyrrole as core has been investigated at the PBE0/6-31G(d) and the TD-PBE0/6-31+G(d,p) levels to design materials with high performances such as broad absorption spectra and higher balance transfer property. The results show that position ...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-013-1920-y

    authors： Tang S,Tang B,Liang D,Chen G,Jin R

    更新日期：2013-09-01 00:00:00

  • A MP2 and DFT study of the influence of complexation on the aromatic character of phosphole.

    abstract：:This work is focused in three topical subjects: intermolecular interactions, metal ions, and aromaticity. A comprehensive MP2/6-31 + G and B3LYP/6-31 + G study of the influence of cation-π interactions on the aromatic character of phosphole was conducted. For this purpose, the structures of complexes were optimized at...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-011-1107-3

    authors： Peña-Gallego A,Rodríguez-Otero J,Cabaleiro-Lago EM

    更新日期：2012-02-01 00:00:00

  • Racemization and transesterification of alkyl hydrogeno-phenylphosphinates.

    abstract：:In this article, we explore, both theoretically and experimentally, the general reactivity of alkyl hydrogeno-phenylphosphinates with alcohols. We show that alcohol molecules act exclusively as nucleophilic species, and add to alkyl hydrogeno-phenylphosphinates, leading to pentacoordinated intermediates. These interme...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-017-3343-7

    authors： Javierre G,Fortrie R,Jean M,Moraleda D,Naubron JV,Fotiadu F

    更新日期：2017-05-01 00:00:00

  • Topochemical models for the prediction of voltage-gated sodium channel binding activity of hydantoins and related non-hydantoins.

    abstract：:The relationship of Wiener's topochemical index-a distance based topochemical index, molecular connectivity topochemical index-an adjacency based topochemical index and eccentric connectivity topochemical index-an adjacency-cum-distance based topochemical index with sodium channel binding activity has been investigate...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-006-0134-y

    authors： Gupta M,Madan AK

    更新日期：2007-01-01 00:00:00