A theoretical study of the inhibition effect of PAMAM molecule on silica scale.


:In this work, the molecular modeling method was performed to study adsorption interaction between PAMAM molecules of different generations and silicic acid molecules, and the inhibition effect on silica scale were discussed. The results show that adsorption energies of PAMAM molecule of generation 1.0 with amine-terminated groups are stronger than those of generation 1.5 with terminated carboxyl group. The composition of adsorption interactions are the dominating electrostatic interactions and van de Waals interactions as well as H-bond interactions. It is qualitatively discussed that the inhibition effect of generation 1.0 on silica scale is stronger than that of generation 1.5 in the neutral solution.


J Mol Model


Chen C,Bai N,Zhang Y,Jiao L,Xia M,Chen G




Has Abstract


2017-01-01 00:00:00














  • Importance of oligomerisation on Pseudomonas aeruginosaLectin-II binding affinity. In silico and in vitro mutagenesis.

    abstract::The effect of terminal GLY114* deletion on the binding affinity of the PA-IIL lectin toward L: -fucose was investigated. Both experimental (isothermal titration calorimetry) and computational (molecular dynamics simulations) methods have shown that the deletion mutation decreases the L-fucose affinity. It implies that...

    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Wimmerová M,Mishra NK,Pokorná M,Koca J

    更新日期:2009-06-01 00:00:00

  • CO, CO2 and H2 adsorption on ZnO, CeO2, and ZnO/CeO2 surfaces: DFT simulations.

    abstract::The adsorption of the molecules CO, CO2, and H2 on several ceria and zinc oxide surfaces was studied by means of periodical DFT calculations and compared with infrared frequency data. The stable CeO2(111), CeO2(331), and ZnO(0001) perfect faces were the first substrates considered. Afterwards, the same surfaces with o...

    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Reimers WG,Baltanás MA,Branda MM

    更新日期:2014-06-01 00:00:00

  • The molecular properties of heterocyclic and homocyclic hydrogen-bonded complexes evaluated by DFT calculations and AIM densities.

    abstract::This theoretical study presents a comparative analysis of the molecular properties of heterocyclic (C2H4O...HF and C2H5...HF) and homocyclic (C3H6...HF) hydrogen-bonded complexes. Initially, the equilibrium geometries of these complexes were analyzed in detail at the B3LYP/6-311++G(d,p) level of theory. Subsequently, ...

    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Oliveira BG,Araújo RC,Carvalho AB,Ramos MN

    更新日期:2009-02-01 00:00:00

  • Combinatorially-generated library of 6-fluoroquinolone analogs as potential novel antitubercular agents: a chemometric and molecular modeling assessment.

    abstract::The virtual combinatorial chemistry approach as a methodology for generating chemical libraries of structurally-similar analogs in a virtual environment was employed for building a general mixed virtual combinatorial library with a total of 53.871 6-FQ structural analogs, introducing the real synthetic pathways of thr...

    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Minovski N,Perdih A,Solmajer T

    更新日期:2012-05-01 00:00:00

  • Targeted molecular dynamics (TMD) of the full-length KcsA potassium channel: on the role of the cytoplasmic domain in the opening process.

    abstract::Some recent papers clearly indicate that the cytoplasmic domain of KcsA plays a role in pH sensing. We have performed, for the first time, a targeted molecular dynamics (TMD) simulation of the opening of full-length KcsA at pH 4 and pH 7, with a special interest for the cytoplasmic domain. Association energy calculati...

    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Li Y,Barbault F,Delamar M,Zhang R,Hu R

    更新日期:2013-04-01 00:00:00

  • Hylleraas hydride binding energy: diatomic electron affinities.

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    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Chen ES,Keith H,Lim T,Pham D,Rosenthal R,Herder C,Pai S,Flores RA,Chen EC

    更新日期:2015-04-01 00:00:00

  • Molecular stacking character and charge transport properties of tetrabenzoheptacenes derivatives: the effects of nitrogen doping and phenyl substitution.

    abstract::The nitrogen doping and phenyl substitution effects on the geometries, molecular stacking character, electronic, and charge transport properties of tetrabenzoheptacene (TTBH) have been investigated by means of density functional theory (DFT) calculation and incoherent charge hopping model. Our results indicate that th...

    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Guan L,Wang W,Shao R,Liu F,Yin S

    更新日期:2015-05-01 00:00:00

  • Quantum chemistry investigation on the reaction mechanism of the elemental mercury, chlorine, bromine and ozone system.

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    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Gao Z,Lv S,Yang W,Yang P,Ji S,Meng X

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    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Peyghan AA,Baei MT,Hashemian S,Torabi P

    更新日期:2013-02-01 00:00:00

  • In-silico analysis of the structure and binding site features of an α-expansin protein from mountain papaya fruit (VpEXPA2), through molecular modeling, docking, and dynamics simulation studies.

    abstract::Fruit softening is associated to cell wall modifications produced by a set of hydrolytic enzymes and proteins. Expansins are proteins with no catalytic activity, which have been associated with several processes during plant growth and development. A role for expansins has been proposed during softening of fruits, and...

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    pub_type: 杂志文章


    authors: Gaete-Eastman C,Morales-Quintana L,Herrera R,Moya-León MA

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    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Jeong K,Jeon Y,Kwon S

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  • Structure-based in-silico rational design of a selective peptide inhibitor for thymidine monophosphate kinase of mycobacterium tuberculosis.

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    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Kumar M,Sharma S,Srinivasan A,Singh TP,Kaur P

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  • Calixarene building block bis(2-hydroxyphenyl)methane (2HDPM) and hydrogen-bonded 2HDPM-H₂O complex in electronic excited state.

    abstract::Intramolecular and intermolecular hydrogen bonding in electronic excited states of calixarene building blocks bis(2-hydroxyphenyl)methane (2HDPM) monomer and hydrogen-bonded 2HDPM-H₂O complex were studied theoretically using the time-dependent density functional theory (TDDFT). Twenty-four stable conformations (12 pai...

    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Wang S,Hao C,Gao Z,Chen J,Qiu J

    更新日期:2013-04-01 00:00:00

  • Theoretical studies on metal porphyrin halides: geometrical parameters and nonlinear optical responses.

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    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Asghari-Khiavi M,Safinejad F

    更新日期:2010-03-01 00:00:00

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    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Ramos J,Cruz VL

    更新日期:2016-11-01 00:00:00

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    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Mó O,Yáñez M,Alkorta I,Elguero J

    更新日期:2013-10-01 00:00:00

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    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Zhao Q

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    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Farias SA,Longo E,Gargano R,Martins JB

    更新日期:2013-05-01 00:00:00

  • Molecular insights into quorum sensing in Acidithiobacillus ferrooxidans bacteria via molecular modelling of the transcriptional regulator AfeR and of the binding mode of long-chain acyl homoserine lactones.

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    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Soulère L,Guiliani N,Queneau Y,Jerez CA,Doutheau A

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  • Application of the PM6 method to modeling proteins.

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    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Stewart JJ

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    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


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

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    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Saraswathi S,Fernández-Martínez JL,Kolinski A,Jernigan RL,Kloczkowski A

    更新日期:2012-09-01 00:00:00

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    abstract::Using addition theorems for complete orthonormal sets of exponential type orbitals in the momentum representation introduced by the author, the addition theorems are established for Slater type orbitals in momentum space. With the help of these addition theorems, the general series expansion formulae in terms of the p...

    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Guseinov II

    更新日期:2005-03-01 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


    authors: Kalva S,Vinod D,Saleena LM

    更新日期:2014-05-01 00:00:00

  • Effect of explicit water molecules on ligand-binding affinities calculated with the MM/GBSA approach.

    abstract::We tested different approaches to including the effect of binding-site water molecules for ligand-binding affinities within the MM/GBSA approach (molecular mechanics combined with generalised Born and surface-area solvation). As a test case, we studied the binding of nine phenol analogues to ferritin. The effect of wa...

    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Mikulskis P,Genheden S,Ryde U

    更新日期:2014-06-01 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.

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    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Bradác O,Zimmermann T,Burda JV

    更新日期:2008-08-01 00:00:00

  • A density functional study towards substituent effects on anion sensing with urea receptors.

    abstract::Effects of substituents on anion binding in different urea based receptors have been examined using density functional (B3LYP/6-311+G**) level of theory. The complexes formed by a variety of substituted urea with a halide anion (fluoride) and an oxy-anion (acetate) have been calculated. The stronger complexes were pre...

    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Ghosh A,Jose DA,Das A,Ganguly B

    更新日期:2010-09-01 00:00:00

  • A computational study on the role of noncovalent interactions in the stability of polymer/graphene nanocomposites.

    abstract::Understanding the interaction between graphene and polymers is of essential interest when designing novel nanocomposites with reinforced mechanical and electrical properties. In this computational study, the interaction of pristine graphene (PG) and graphene oxide (GO) with a series of functional groups, representativ...

    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Güryel S,Alonso M,Hajgató B,Dauphin Y,Van Lier G,Geerlings P,De Proft F

    更新日期:2017-02-01 00:00:00

  • Theoretical study of hydrogen bond interactions of fluvastatin with ι-carrageenan and λ-carrageenan.

    abstract::The binding of the reductase inhibitor drug fluvastatin, hydroxy-3-methylglutaryl coenzyme A, with the hydrophilic ι- or λ-carrageenan polymers, serving as potential controllers of the drug's release rate, have been studied at the density functional level of theory with the B3LYP exchange correlation functional. Three...

    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Papadopoulos AG,Sigalas MP

    更新日期:2011-07-01 00:00:00

  • Density functional studies on photophysical properties and chemical reactivities of the triarylboranes: effect of the constraint of planarity.

    abstract::The geometric and electronic structures, absorption spectra, transporting properties, chemical reactivity indices and electrostatic potentials of the planar three-coordinate organoboron compounds 1-2 and twisted reference compound Mes(3)B, have been investigated by employing density functional theory (DFT) and concept...

    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Jin JL,Li HB,Lu T,Duan YA,Geng Y,Wu Y,Su ZM

    更新日期:2013-08-01 00:00:00