Works matching IS 16102940 AND DT 2014 AND VI 20 AND IP 10

Results: 31

Antioxidant activity of flavonoids: a QSAR modeling using Fukui indices descriptors.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 10, p. 1, doi. 10.1007/s00894-014-2476-1

By:

Djeradi, Houria;
Rahmouni, Ali;
Cheriti, Abdelkrim

Publication type:

Article

Theoretical investigation on mechanism and kinetics of the Cl-initiated hydrogen abstraction reactions of ethyl trifluoroacetate at 298 K.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 10, p. 1, doi. 10.1007/s00894-014-2475-2

By:

Mishra, Bhupesh Kumar;
Singh, Hari Ji;
Tiwari, Laxmi

Publication type:

Article

Mechanistic aspects of superacid mediated condensation of polyphenols with ketones. Implications for polymer synthesis.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 10, p. 1, doi. 10.1007/s00894-014-2474-3

By:

López, Gustavo;
Cruz, Olivia H.;
Garza, Lilian I. Olvera;
Zolotukhin, Mikhail G.;
Fomine, Serguei

Publication type:

Article

Hydration gibbs free energies of open and closed shell trivalent lanthanide and actinide cations from polarizable molecular dynamics.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 10, p. 1, doi. 10.1007/s00894-014-2471-6

By:

Marjolin, Aude;
Gourlaouen, Christophe;
Clavaguéra, Carine;
Ren, Pengyu Y.;
Piquemal, Jean-Philip;
Dognon, Jean-Pierre

Publication type:

Article

Molecular modeling and simulation of the human eNOS reductase domain, an enzyme involved in the release of vascular nitric oxide.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 10, p. 1, doi. 10.1007/s00894-014-2470-7

By:

Devika, N. T.;
Amresh, Prakash;
Hassan, Md. Imtiyaz;
Ali, B. M. Jaffar

Publication type:

Article

Multiscale molecular dynamics simulations of sodium dodecyl sulfate micelles: from coarse-grained to all-atom resolution.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 10, p. 1, doi. 10.1007/s00894-014-2469-0

By:

Roussel, Guillaume;
Michaux, Catherine;
Perpète, Eric A.

Publication type:

Article

Separation of a heavy metal from water through a membrane containing boron nitride nanotubes: molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 10, p. 1, doi. 10.1007/s00894-014-2468-1

By:

Azamat, Jafar;
Khataee, Alireza;
Joo, Sang Woo

Publication type:

Article

Density functional study of molecular nitrogen adsorption on gold-copper and gold-silver binary clusters.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 10, p. 1, doi. 10.1007/s00894-014-2467-2

By:

Zhao, Shuang;
Tian, XinZhe;
Liu, JunNa;
Ren, YunLai;
Wang, JianJi

Publication type:

Article

Why strategies to control Leishmania spp. multiplication based on the use of proteinase inhibitors should consider multiple targets and not only a single enzyme.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 10, p. 1, doi. 10.1007/s00894-014-2465-4

By:

Alves, Carlos Roberto;
Pereira, Bernardo Acácio Santini;
Silva-Almeida, Mariana;
da Silva, Franklin Souza

Publication type:

Article

Reaction of Np atom with H2O in the gas phase: reaction mechanisms and ab initio molecular dynamics study.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 10, p. 1, doi. 10.1007/s00894-014-2466-3

By:

Li, Peng;
Niu, Wenxia;
Gao, Tao;
Wang, Hongyan

Publication type:

Article

Theoretical study on the tautomerization of 1,5-diaminotetrazole (DAT)

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 10, p. 1, doi. 10.1007/s00894-014-2457-4

By:

He, Piao;
Zhang, Jian-Guo;
Feng, Li-Na;
Wang, Kun;
Zhang, Tong-Lai;
Zhang, Shao-Wen

Publication type:

Article

The effect of HNS on the reinforcement of TNT crystal: a molecular simulation study.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 10, p. 1, doi. 10.1007/s00894-014-2461-8

By:

Qian, Wen;
Shu, Yuanjie;
Li, Huarong;
Ma, Qing

Publication type:

Article

Structural characteristics of liquid nitromethane at the nanoscale confinement in carbon nanotubes.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 10, p. 1, doi. 10.1007/s00894-014-2459-2

By:

Liu, Yingzhe;
Lai, Weipeng;
Yu, Tao;
Ge, Zhongxue;
Kang, Ying

Publication type:

Article

Triptan partition in model membranes.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 10, p. 1, doi. 10.1007/s00894-014-2463-6

By:

Wood, Irene;
Pickholz, Mónica

Publication type:

Article

Bonding analysis of telluroketones H2A = Te (A = C, Si, Ge)

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 10, p. 1, doi. 10.1007/s00894-014-2433-z

By:

Jaufeerally, Naziah B.;
Ramasami, Ponnadurai;
Jerabek, Paul;
Frenking, Gernot

Publication type:

Article

Application of 4D-QSAR studies to a series of benzothiophene analogs.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 10, p. 1, doi. 10.1007/s00894-014-2420-4

By:

Caldas, Giovana;
Ramalho, Teodorico;
Cunha, Elaine

Publication type:

Article

Interplay between halogen and chalcogen bonding in the XCl∙∙∙OCS∙∙∙NH3 (X = F, OH, NC, CN, and FCC) complex.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 10, p. 1, doi. 10.1007/s00894-014-2458-3

By:

Zhao, Qiang

Publication type:

Article

Probing the electronic structures and properties of neutral and charged arsenic sulfides [AsS, n = 1-6] with Gaussian-3 theory.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 10, p. 1, doi. 10.1007/s00894-014-2443-x

By:

Hou, Liyuan;
Yang, Jucai;
Ning, Hongmei

Publication type:

Article

Utilization of theoretical studies of the imprinting ratio to guide experimental research into the molecular imprinted polymers formed using enrofloxacin and methacrylic acid.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 10, p. 1, doi. 10.1007/s00894-014-2456-5

By:

Liu, Junbo;
Dai, Zhengqiang;
Li, Bo;
Tang, Shanshan;
Jin, Ruifa

Publication type:

Article

Bonding analysis of the donor–acceptor sandwiches CpE–MCp (E = B, Al, Ga; M = Li, Na, K; Cp = η5-C5H5)

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 10, p. 1, doi. 10.1007/s00894-014-2455-6

By:

Huo, Suhong;
Meng, Decheng;
Zhang, Xiayan;
Meng, Lingpeng;
Li, Xiaoyan

Publication type:

Article

Oxygen reduction reaction on Cu-doped Ag cluster for fuel-cell cathode.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 10, p. 1, doi. 10.1007/s00894-014-2454-7

By:

Ma, Wenqiang;
Chen, Fuyi;
Zhang, Nan;
Wu, Xiaoqiang

Publication type:

Article

On the electron affinity of cytosine in bulk water and at hydrophobic aqueous interfaces.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 10, p. 1, doi. 10.1007/s00894-014-2453-8

By:

Vöhringer-Martinez, Esteban;
Dörner, Ciro;
Abel, Bernd

Publication type:

Article

Hybrid coarse-grained/atomistic model of “chitosan + carbon nanostructures” composites.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 10, p. 1, doi. 10.1007/s00894-014-2452-9

By:

Kossovich, Elena L.;
Kirillova, Irina V.;
Kossovich, Leonid Yu.;
Safonov, Roman A.;
Ukrainskiy, Dmitriy V.;
Apshtein, Svetlana A.

Publication type:

Article

Novel theoretically designed HIV-1 non-nucleoside reverse transcriptase inhibitors derived from nevirapine.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 10, p. 1, doi. 10.1007/s00894-014-2451-x

By:

Liu, Jinfeng;
He, Xiao;
Zhang, John Z. H.

Publication type:

Article

Analysis of the structure and dynamics of human serum albumin.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 10, p. 1, doi. 10.1007/s00894-014-2450-y

By:

Guizado, T. R. Cuya

Publication type:

Article

A post-HF study on the interaction of iodine with small polyaromatic hydrocarbons.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 10, p. 1, doi. 10.1007/s00894-014-2445-8

By:

Sütay, Berkay;
Yurtsever, Mine;
Yurtsever, Ersin

Publication type:

Article

Theoretical study of polaron binding energy in conformationally disrupted oligosilanes.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 10, p. 1, doi. 10.1007/s00894-014-2442-y

By:

Hanulikova, Barbora;
Kuritka, Ivo

Publication type:

Article

Thermal decomposition of solid phase nitromethane under various heating rates and target temperatures based on ab initio molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 10, p. 1, doi. 10.1007/s00894-014-2438-7

By:

Xu, Kai;
Wei, Dong-Qing;
Chen, Xiang-Rong;
Ji, Guang-Fu

Publication type:

Article

Injection, transport, absorption and phosphorescence properties of a series of platinum (II) complexes with N-heterocyclic carbenes: a DFT and time-dependent DFT study.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 10, p. 1, doi. 10.1007/s00894-014-2437-8

By:

Li, Leijiao;
Liu, Xiaojuan;
Feng, Jing;
Song, Shuyan;
Zhang, Hongjie

Publication type:

Article

Theoretical investigations on charge-transfer properties of pentacenequinone derivatives as n-type organic semiconductors.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 10, p. 1, doi. 10.1007/s00894-014-2460-9

By:

Yin, Jun;
Hu, Yong;
Ju, Xue-Hai

Publication type:

Article

Combined docking, molecular dynamics simulations and spectroscopic studies for the rational design of a dipeptide ligand for affinity chromatography separation of human serum albumin.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 10, p. 1, doi. 10.1007/s00894-014-2446-7

By:

Aghaee, Elham;
Ghasemi, Jahan;
Manouchehri, Firouzeh;
Balalaie, Saeed

Publication type:

Article

Works matching IS 16102940 AND DT 2014 AND VI 20 AND IP 10

Antioxidant activity of flavonoids: a QSAR modeling using Fukui indices descriptors.

Theoretical investigation on mechanism and kinetics of the Cl-initiated hydrogen abstraction reactions of ethyl trifluoroacetate at 298 K.

Mechanistic aspects of superacid mediated condensation of polyphenols with ketones. Implications for polymer synthesis.

Hydration gibbs free energies of open and closed shell trivalent lanthanide and actinide cations from polarizable molecular dynamics.

Molecular modeling and simulation of the human eNOS reductase domain, an enzyme involved in the release of vascular nitric oxide.

Multiscale molecular dynamics simulations of sodium dodecyl sulfate micelles: from coarse-grained to all-atom resolution.

Separation of a heavy metal from water through a membrane containing boron nitride nanotubes: molecular dynamics simulations.

Density functional study of molecular nitrogen adsorption on gold-copper and gold-silver binary clusters.

Why strategies to control Leishmania spp. multiplication based on the use of proteinase inhibitors should consider multiple targets and not only a single enzyme.

Reaction of Np atom with H<sub>2</sub>O in the gas phase: reaction mechanisms and ab initio molecular dynamics study.

Theoretical study on the tautomerization of 1,5-diaminotetrazole (DAT)

The effect of HNS on the reinforcement of TNT crystal: a molecular simulation study.

Structural characteristics of liquid nitromethane at the nanoscale confinement in carbon nanotubes.

Triptan partition in model membranes.

Bonding analysis of telluroketones H<sub>2</sub>A = Te (A = C, Si, Ge)

Application of 4D-QSAR studies to a series of benzothiophene analogs.

Interplay between halogen and chalcogen bonding in the XCl∙∙∙OCS∙∙∙NH<sub>3</sub> (X = F, OH, NC, CN, and FCC) complex.

Probing the electronic structures and properties of neutral and charged arsenic sulfides [AsS, n = 1-6] with Gaussian-3 theory.

Utilization of theoretical studies of the imprinting ratio to guide experimental research into the molecular imprinted polymers formed using enrofloxacin and methacrylic acid.

Bonding analysis of the donor–acceptor sandwiches CpE–MCp (E = B, Al, Ga; M = Li, Na, K; Cp = η<sup>5</sup>-C<sub>5</sub>H<sub>5</sub>)

Oxygen reduction reaction on Cu-doped Ag cluster for fuel-cell cathode.

On the electron affinity of cytosine in bulk water and at hydrophobic aqueous interfaces.

Hybrid coarse-grained/atomistic model of “chitosan + carbon nanostructures” composites.

Novel theoretically designed HIV-1 non-nucleoside reverse transcriptase inhibitors derived from nevirapine.

Analysis of the structure and dynamics of human serum albumin.

A post-HF study on the interaction of iodine with small polyaromatic hydrocarbons.

Theoretical study of polaron binding energy in conformationally disrupted oligosilanes.

Thermal decomposition of solid phase nitromethane under various heating rates and target temperatures based on ab initio molecular dynamics simulations.

Injection, transport, absorption and phosphorescence properties of a series of platinum (II) complexes with N-heterocyclic carbenes: a DFT and time-dependent DFT study.

Theoretical investigations on charge-transfer properties of pentacenequinone derivatives as n-type organic semiconductors.

Combined docking, molecular dynamics simulations and spectroscopic studies for the rational design of a dipeptide ligand for affinity chromatography separation of human serum albumin.