Works matching IS 16102940 AND DT 2016 AND VI 22 AND IP 6

Results: 27

Thermal reaction of the ionic liquid 1,2-dimethyl-(3-aminoethyl) imidazolium tetrafluoroborate: a kinetic and theoretical study.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 6, p. 1, doi. 10.1007/s00894-016-2996-y

By:

Zhou, Xinming;
Cao, Bobo;
Liu, Shuangyue;
Sun, Xuejun;
Zhu, Xiao;
Fu, Hu

Publication type:

Article

Computational approaches to find the active binding sites of biological targets against busulfan.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 6, p. 1, doi. 10.1007/s00894-016-3015-z

By:

Karthick, T.;
Tandon, Poonam

Publication type:

Article

Influence of 1,2-alkanediols on the structure of their intercalates with strontium phenylphosphonate solved by molecular simulation and experimental methods.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 6, p. 1, doi. 10.1007/s00894-016-3014-0

By:

Svoboda, Jan;
Melánová, Klára;
Zima, Vítězslav;
Beneš, Ludvík;
Pšenička, Milan;
Pospíšil, Miroslav;
Kovář, Petr

Publication type:

Article

A DFT study on the role of long range correlation interaction and solvent effects in homochiral and heterochiral cyclic trimerization of imidazole based heterocyclic amino acids.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 6, p. 1, doi. 10.1007/s00894-016-3003-3

By:

Kumar, N. V. Suresh

Publication type:

Article

Formation of the Si-B bond: insertion reactions of silylenes into B-X(X = F, Cl, Br, O, and N) bonds.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 6, p. 1, doi. 10.1007/s00894-016-3006-0

By:

Geng, Bing;
Xu, Chongjuan;
Chen, Zhonghe

Publication type:

Article

Computational investigation of stoichiometric effects, binding site heterogeneities, and selectivities of molecularly imprinted polymers.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 6, p. 1, doi. 10.1007/s00894-016-3005-1

By:

Terracina, Jacob J.;
Bergkvist, Magnus;
Sharfstein, Susan T.

Publication type:

Article

QM/MM investigation of the catalytic mechanism of angiotensin-converting enzyme.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 6, p. 1, doi. 10.1007/s00894-016-3004-2

By:

Mu, Xia;
Zhang, Chunchun;
Xu, Dingguo

Publication type:

Article

Computer-aided rational design of novel EBF analogues with an aromatic ring.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 6, p. 1, doi. 10.1007/s00894-016-3011-3

By:

Wang, Shanshan;
Sun, Yufeng;
Du, Shaoqing;
Qin, Yaoguo;
Duan, Hongxia;
Yang, Xinling

Publication type:

Article

Discovery of ERBB3 inhibitors for non-small cell lung cancer (NSCLC) via virtual screening.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 6, p. 1, doi. 10.1007/s00894-016-3007-z

By:

Guo, Rong;
Zhang, Yuan;
Li, Xiao;
Song, Xinrui;
Li, Da;
Zhao, Yong

Publication type:

Article

First-principle investigation on growth patterns and properties of cobalt-doped lithium nanoclusters.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 6, p. 1, doi. 10.1007/s00894-016-3002-4

By:

Song, Zhenjun

Publication type:

Article

pH dependence of ligand-induced human epidermal growth factor receptor activation investigated by molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 6, p. 1, doi. 10.1007/s00894-016-3000-6

By:

Dong, Jun;
Zhang, Yonghui;
Zhang, Zhiyong

Publication type:

Article

Theoretical study of the structures and first hyperpolarizabilities of C60Cln and Li@C60Cln (n = 4, 6, 8, 10)

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 6, p. 1, doi. 10.1007/s00894-016-2999-8

By:

Song, Yao-Dong;
Wang, Liang;
Wu, Li-Ming

Publication type:

Article

Theoretical insight into the binding energy and detonation performance of ε-, γ-, β-CL-20 cocrystals with β-HMX, FOX-7, and DMF in different molar ratios, as well as electrostatic potential.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 6, p. 1, doi. 10.1007/s00894-016-2998-9

By:

Feng, Rui-zhi;
Zhang, Shu-hai;
Ren, Fu-de;
Gou, Rui-jun;
Gao, Li

Publication type:

Article

Theoretical study on the substitution reactions of the germylenoid H2GeLiF with SiH3X (X = F, Cl, Br)

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 6, p. 1, doi. 10.1007/s00894-016-2997-x

By:

Zhang, Gongxiao;
Qi, Yuhua;
Xu, Chongjuan

Publication type:

Article

The polythiophene molecular segment as a sensor model for H2O, HCN, NH3, SO3, and H2S: a density functional theory study.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 6, p. 1, doi. 10.1007/s00894-016-3001-5

By:

Shokuhi Rad, Ali;
Esfahanian, Mehri;
Ganjian, Etesam;
Tayebi, Habib-allah;
Novir, Samaneh Bagheri

Publication type:

Article

Theoretical studies on a new furazan compound bis[4-nitramino-furazanyl-3-azoxy]azofurazan (ADNAAF)

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 6, p. 1, doi. 10.1007/s00894-016-2995-z

By:

Zheng, Chunmei;
Chu, Yuting;
Xu, Liwen;
Wang, Fengyun;
Lei, Wu;
Xia, Mingzhu;
Gong, Xuedong

Publication type:

Article

Hydrogenated superalkalis and their possible applications.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 6, p. 1, doi. 10.1007/s00894-016-2994-0

By:

Srivastava, Ambrish Kumar;
Misra, Neeraj

Publication type:

Article

Quantum chemical study on the stability of honeybee queen pheromone against atmospheric factors.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 6, p. 1, doi. 10.1007/s00894-016-2993-1

By:

Shi, Rongwei;
Liu, Fanglin

Publication type:

Article

Application of the quantum mechanical IEF/PCM-MST hydrophobic descriptors to selectivity in ligand binding.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 6, p. 1, doi. 10.1007/s00894-016-2991-3

By:

Ginex, Tiziana;
Muñoz-Muriedas, Jordi;
Herrero, Enric;
Gibert, Enric;
Cozzini, Pietro;
Luque, F. Javier

Publication type:

Article

Spectroscopic and nonlinear optical properties of new chalcone fluorescent probes for bioimaging applications: a theoretical and experimental study.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 6, p. 1, doi. 10.1007/s00894-016-2990-4

By:

Krawczyk, Przemysław;
Pietrzak, Marek;
Janek, Tomasz;
Jędrzejewska, Beata;
Cysewski, Piotr

Publication type:

Article

Structure and properties of alizarin complex formed with alkali metal hydroxides in methanol solution.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 6, p. 1, doi. 10.1007/s00894-016-2988-y

By:

Jeliński, Tomasz;
Cysewski, Piotr

Publication type:

Article

Formation of persistent organic pollutants from 2,4,5-trichlorothiophenol combustion: a density functional theory investigation.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 6, p. 1, doi. 10.1007/s00894-016-2987-z

By:

Dar, Tajwar;
Shah, Kalpit;
Moghtaderi, Behdad;
Page, Alister J.

Publication type:

Article

Cage-like B40+: a perfect borospherene monocation.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 6, p. 1, doi. 10.1007/s00894-016-2980-6

By:

Li, Hai-Ru;
Chen, Qiang;
Tian, Xin-Xin;
Lu, Hai-Gang;
Zhai, Hua-Jin;
Li, Si-Dian

Publication type:

Article

Does the position of the electron-donating nitrogen atom in the ring system influence the efficiency of a dye-sensitized solar cell? A computational study.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 6, p. 1, doi. 10.1007/s00894-016-2976-2

By:

Biswas, Abul Kalam;
Barik, Sunirmal;
Das, Amitava;
Ganguly, Bishwajit

Publication type:

Article

Reaction electronic flux and its role in DNA intramolecular proton transfers.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 6, p. 1, doi. 10.1007/s00894-016-2989-x

By:

Durán, Rocío;
Vöhringer-Martinez, Esteban;
Toro-Labbé, Alejandro;
Herrera, Bárbara

Publication type:

Article

Physical nature of intermolecular interactions inside Sir2 homolog active site: molecular dynamics and ab initio study.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 6, p. 120, doi. 10.1007/s00894-016-2992-2

By:

Czeleń, Przemysław;
Czyżnikowska, Żaneta

Publication type:

Article

The nature of inter- and intramolecular interactions in FOXeHX (X= F, Cl, Br, I) complexes.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 6, p. 1, doi. 10.1007/s00894-016-2970-8

By:

Makarewicz, Emilia;
Lundell, Jan;
Gordon, Agnieszka;
Berski, Slawomir

Publication type:

Article

Works matching IS 16102940 AND DT 2016 AND VI 22 AND IP 6

Thermal reaction of the ionic liquid 1,2-dimethyl-(3-aminoethyl) imidazolium tetrafluoroborate: a kinetic and theoretical study.

Computational approaches to find the active binding sites of biological targets against busulfan.

Influence of 1,2-alkanediols on the structure of their intercalates with strontium phenylphosphonate solved by molecular simulation and experimental methods.

A DFT study on the role of long range correlation interaction and solvent effects in homochiral and heterochiral cyclic trimerization of imidazole based heterocyclic amino acids.

Formation of the Si-B bond: insertion reactions of silylenes into B-X(X = F, Cl, Br, O, and N) bonds.

Computational investigation of stoichiometric effects, binding site heterogeneities, and selectivities of molecularly imprinted polymers.

QM/MM investigation of the catalytic mechanism of angiotensin-converting enzyme.

Computer-aided rational design of novel EBF analogues with an aromatic ring.

Discovery of ERBB3 inhibitors for non-small cell lung cancer (NSCLC) via virtual screening.

First-principle investigation on growth patterns and properties of cobalt-doped lithium nanoclusters.

pH dependence of ligand-induced human epidermal growth factor receptor activation investigated by molecular dynamics simulations.

Theoretical study of the structures and first hyperpolarizabilities of C<sub>60</sub>Cl<sub>n</sub> and Li@C<sub>60</sub>Cl<sub>n</sub> (n = 4, 6, 8, 10)

Theoretical insight into the binding energy and detonation performance of ε-, γ-, β-CL-20 cocrystals with β-HMX, FOX-7, and DMF in different molar ratios, as well as electrostatic potential.

Theoretical study on the substitution reactions of the germylenoid H<sub>2</sub>GeLiF with SiH<sub>3</sub>X (X = F, Cl, Br)

The polythiophene molecular segment as a sensor model for H<sub>2</sub>O, HCN, NH<sub>3</sub>, SO<sub>3</sub>, and H<sub>2</sub>S: a density functional theory study.

Theoretical studies on a new furazan compound bis[4-nitramino-furazanyl-3-azoxy]azofurazan (ADNAAF)

Hydrogenated superalkalis and their possible applications.

Quantum chemical study on the stability of honeybee queen pheromone against atmospheric factors.

Application of the quantum mechanical IEF/PCM-MST hydrophobic descriptors to selectivity in ligand binding.

Spectroscopic and nonlinear optical properties of new chalcone fluorescent probes for bioimaging applications: a theoretical and experimental study.

Structure and properties of alizarin complex formed with alkali metal hydroxides in methanol solution.

Formation of persistent organic pollutants from 2,4,5-trichlorothiophenol combustion: a density functional theory investigation.

Cage-like B<sub>40</sub><sup>+</sup>: a perfect borospherene monocation.

Does the position of the electron-donating nitrogen atom in the ring system influence the efficiency of a dye-sensitized solar cell? A computational study.

Reaction electronic flux and its role in DNA intramolecular proton transfers.

Physical nature of intermolecular interactions inside Sir2 homolog active site: molecular dynamics and ab initio study.

The nature of inter- and intramolecular interactions in FOXeHX (X= F, Cl, Br, I) complexes.