Works matching IS 16102940 AND DT 2015 AND VI 21 AND IP 11

Results: 26

Tuning of chalcogen bonds by cation–π interactions: cooperative and diminutive effects.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 11, p. 1, doi. 10.1007/s00894-015-2850-7

By:

Esrafili, Mehdi D.;
Saeidi, Nasibeh;
Solimannejad, Mohammad

Publication type:

Article

Molecular design and screening of energetic nitramine derivatives.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 11, p. 1, doi. 10.1007/s00894-015-2846-3

By:

Devi, Alka;
Deswal, Sonal;
Dharavath, Srinivas;
Ghule, Vikas D.

Publication type:

Article

Substituent effects on the croconate dyes in dye sensitized solar cell applications: a density functional theory study.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 11, p. 1, doi. 10.1007/s00894-015-2845-4

By:

Chitumalla, Ramesh Kumar;
Lim, Manho;
Gao, Xingfa;
Jang, Joonkyung

Publication type:

Article

Theoretical study on monometallic cyanide cluster fullerenes MCN@C74 (M=Y, Tb)

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 11, p. 1, doi. 10.1007/s00894-015-2844-5

By:

Gao, Xu;
Zhao, Li-Juan;
Wang, Dong-Lai

Publication type:

Article

Theoretical insight into the conversion of xylose to furfural in the gas phase and water.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 11, p. 1, doi. 10.1007/s00894-015-2843-6

By:

Wang, Meng;
Liu, Chao;
Li, Qibin;
Xu, Xiaoxiao

Publication type:

Article

Investigation of the antioxidant and radical scavenging activities of some phenolic Schiff bases with different free radicals.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 11, p. 1, doi. 10.1007/s00894-015-2840-9

By:

Marković, Zoran;
Đorović, Jelena;
Petrović, Zorica D.;
Petrović, Vladimir P.;
Simijonović, Dušica

Publication type:

Article

Theoretical study of the oxidation mechanisms of thiophene initiated by hydroxyl radicals.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 11, p. 1, doi. 10.1007/s00894-015-2839-2

By:

Shiroudi, Abolfazl;
Deleuze, Michael S.

Publication type:

Article

Unraveling the performance of dispersion-corrected functionals for the accurate description of weakly bound natural polyphenols.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 11, p. 1, doi. 10.1007/s00894-015-2838-3

By:

Di Meo, Florent;
Bayach, Imene;
Trouillas, Patrick;
Sancho-García, Juan-Carlos

Publication type:

Article

Pharmacophore modeling, 3D-QSAR, and docking study of pyrozolo[1,5-a]pyridine/4,4-dimethylpyrazolone analogues as PDE4 selective inhibitors.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 11, p. 1, doi. 10.1007/s00894-015-2837-4

By:

Tripuraneni, Naga Srinivas;
Azam, Mohammed Afzal

Publication type:

Article

Optimization of enrofloxacin-imprinted polymers by computer-aided design.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 11, p. 1, doi. 10.1007/s00894-015-2836-5

By:

Dai, Zhengqiang;
Liu, Junbo;
Tang, Shanshan;
Wang, Yan;
Wang, Yiming;
Jin, Ruifa

Publication type:

Article

Molecular modeling studies demonstrate key mutations that could affect the ligand recognition by influenza AH1N1 neuraminidase.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 11, p. 1, doi. 10.1007/s00894-015-2835-6

By:

Ramírez-Salinas, Gema L.;
García-Machorro, J.;
Quiliano, Miguel;
Zimic, Mirko;
Briz, Verónica;
Rojas-Hernández, Saul;
Correa-Basurto, J.

Publication type:

Article

Improving protein-ligand docking with flexible interfacial water molecules using SWRosettaLigand.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 11, p. 1, doi. 10.1007/s00894-015-2834-7

By:

Li, Linqing;
Xu, Weiwei;
Lü, Qiang

Publication type:

Article

Application of polythiophene to methanol vapor detection: an ab initio study.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 11, p. 1, doi. 10.1007/s00894-015-2832-9

By:

Shokuhi Rad, Ali

Publication type:

Article

New insights into the effects of alloying Pt with Ni on oxygen reduction reaction mechanisms in acid medium: a first-principles study.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 11, p. 1, doi. 10.1007/s00894-015-2830-y

By:

Ou, Li-Hui

Publication type:

Article

Ligand similarity guided receptor selection enhances docking accuracy and recall for non-nucleoside HIV reverse transcriptase inhibitors.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 11, p. 1, doi. 10.1007/s00894-015-2826-7

By:

Stanton, Richard A.;
Nettles, James H.;
Schinazi, Raymond F.

Publication type:

Article

Investigation of differences in the binding affinities of two analogous ligands for untagged and tagged p38 kinase using thermodynamic integration MD simulation.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 11, p. 1, doi. 10.1007/s00894-015-2825-8

By:

Sun, Ying-Chieh;
Hsu, Wen-Chi;
Hsu, Chia-Jen;
Chang, Chia-Ming;
Cheng, Kai-Hsiang

Publication type:

Article

Towards predictive docking at aminergic G-protein coupled receptors.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 11, p. 1, doi. 10.1007/s00894-015-2824-9

By:

Jakubík, Jan;
El-Fakahany, Esam E.;
Doležal, Vladimír

Publication type:

Article

Scorpion toxins prefer salt solutions.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 11, p. 1, doi. 10.1007/s00894-015-2822-y

By:

Nikouee, Azadeh;
Khabiri, Morteza;
Cwiklik, Lukasz

Publication type:

Article

Artocarpus altilis CG-901 alters critical nodes in the JH1-kinase domain of Janus kinase 2 affecting upstream JAK/STAT3 signaling.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 11, p. 1, doi. 10.1007/s00894-015-2821-z

By:

Nash, Oyekanmi;
Omotuyi, Olaposi;
Lee, Joonku;
Kwon, Byoung-Mog;
Ogbadu, Lucy

Publication type:

Article

A theoretical investigation into the strength of N–NO2 bonds, ring strain and electrostatic potential upon formation of intermolecular H-bonds between HF and the nitro group in nitrogen heterocyclic rings CnH2nN–NO2 (n=2–5), RDX and HMX.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 11, p. 1, doi. 10.1007/s00894-015-2842-7

By:

Bao-guo Wang;
Fu-de Ren;
Wen-jing Shi

Publication type:

Article

A theoretical biogenesis overview of diterpenes isolated from Salvia microphylla.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 11, p. 1, doi. 10.1007/s00894-015-2841-8

By:

Posada-Salgado, J. Alejandro;
Bautista, Elihú;
Cuevas, Gabriel;
Martinez-Mayorga, Karina

Publication type:

Article

A piecewise lookup table for calculating nonbonded pairwise atomic interactions.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 11, p. 1, doi. 10.1007/s00894-015-2833-8

By:

Jinping Luo;
Lijun Liu;
Peng Su;
Pengbo Duan;
Daihui Lu

Publication type:

Article

The CO oxidation mechanism on small Pd clusters. A theoretical study.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 11, p. 1, doi. 10.1007/s00894-015-2828-5

By:

González-Torres, Julio;
Bertin, Virineya;
Poulain, Enrique;
Olvera-Neria, Oscar

Publication type:

Article

Theoretical and experimental studies on three new coordination complexes of Co(II), Ni(II), and Cu(II) with 2,4-dichloro-6-{(E)-[(5-chloro-2 sulfanylphenyl)imino]methyl}phenol Schiff base ligand.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 11, p. 1, doi. 10.1007/s00894-015-2805-z

By:

Kusmariya, Brajendra;
Mishra, A.

Publication type:

Article

Design, synthesis, and characterization of BRC4 mutants based on the crystal structure of BRC4-RAD51(191–220).

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 11, p. 1, doi. 10.1007/s00894-015-2831-x

By:

Dongxin Zhao;
Kui Lu

Publication type:

Article

A comparative interplay between small heterorings and hypofluorous acids.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 11, p. 1, doi. 10.1007/s00894-015-2829-4

By:

Oliveira, Boaz G.

Publication type:

Article

Works matching IS 16102940 AND DT 2015 AND VI 21 AND IP 11

Tuning of chalcogen bonds by cation–π interactions: cooperative and diminutive effects.

Molecular design and screening of energetic nitramine derivatives.

Substituent effects on the croconate dyes in dye sensitized solar cell applications: a density functional theory study.

Theoretical study on monometallic cyanide cluster fullerenes MCN@C<sub>74</sub> (M=Y, Tb)

Theoretical insight into the conversion of xylose to furfural in the gas phase and water.

Investigation of the antioxidant and radical scavenging activities of some phenolic Schiff bases with different free radicals.

Theoretical study of the oxidation mechanisms of thiophene initiated by hydroxyl radicals.

Unraveling the performance of dispersion-corrected functionals for the accurate description of weakly bound natural polyphenols.

Pharmacophore modeling, 3D-QSAR, and docking study of pyrozolo[1,5-a]pyridine/4,4-dimethylpyrazolone analogues as PDE4 selective inhibitors.

Optimization of enrofloxacin-imprinted polymers by computer-aided design.

Molecular modeling studies demonstrate key mutations that could affect the ligand recognition by influenza AH1N1 neuraminidase.

Improving protein-ligand docking with flexible interfacial water molecules using SWRosettaLigand.

Application of polythiophene to methanol vapor detection: an ab initio study.

New insights into the effects of alloying Pt with Ni on oxygen reduction reaction mechanisms in acid medium: a first-principles study.

Ligand similarity guided receptor selection enhances docking accuracy and recall for non-nucleoside HIV reverse transcriptase inhibitors.

Investigation of differences in the binding affinities of two analogous ligands for untagged and tagged p38 kinase using thermodynamic integration MD simulation.

Towards predictive docking at aminergic G-protein coupled receptors.

Scorpion toxins prefer salt solutions.

Artocarpus altilis CG-901 alters critical nodes in the JH1-kinase domain of Janus kinase 2 affecting upstream JAK/STAT3 signaling.

A theoretical investigation into the strength of N–NO<sub>2</sub> bonds, ring strain and electrostatic potential upon formation of intermolecular H-bonds between HF and the nitro group in nitrogen heterocyclic rings C<sub>n</sub>H<sub>2n</sub>N–NO<sub>2</sub> (n=2–5), RDX and HMX.

A theoretical biogenesis overview of diterpenes isolated from Salvia microphylla.

A piecewise lookup table for calculating nonbonded pairwise atomic interactions.

The CO oxidation mechanism on small Pd clusters. A theoretical study.

Theoretical and experimental studies on three new coordination complexes of Co(II), Ni(II), and Cu(II) with 2,4-dichloro-6-{(E)-[(5-chloro-2 sulfanylphenyl)imino]methyl}phenol Schiff base ligand.

Design, synthesis, and characterization of BRC4 mutants based on the crystal structure of BRC4-RAD51(191–220).

A comparative interplay between small heterorings and hypofluorous acids.