Works matching IS 16102940 AND DT 2012 AND VI 18 AND IP 7

Results: 49

Can trans-polyacetylene be formed on single-walled carbon-doped boron nitride nanotubes?

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 7, p. 3415, doi. 10.1007/s00894-012-1352-0

By:

Chen, Ying;
Wang, Hong-xia;
Zhao, Jing-xiang;
Cai, Qing-hai;
Wang, Xiao-guang;
Wang, Xuan-zhang

Publication type:

Article

Receptor-guided 3D-QSAR approach for the discovery of c-kit tyrosine kinase inhibitors.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 7, p. 2885, doi. 10.1007/s00894-011-1304-0

By:

Almerico, Anna;
Tutone, Marco;
Lauria, Antonino

Publication type:

Article

Theoretical studies on vibrational spectra, thermodynamic properties, detonation properties and pyrolysis mechanism for 1,2-bis(2,4,6-trinitrophenyl) hydrazine.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 7, p. 2897, doi. 10.1007/s00894-011-1302-2

By:

Xiao-Hong, Li;
Rui-Zhou, Zhang;
Xian-Zhou, Zhang

Publication type:

Article

Quantum-chemical investigation of the structure and the antioxidant properties of α-lipoic acid and its metabolites.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 7, p. 2907, doi. 10.1007/s00894-011-1306-y

By:

Szeląg, Małgorzata;
Mikulski, Damian;
Molski, Marcin

Publication type:

Article

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

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 7, p. 2917, doi. 10.1007/s00894-011-1310-2

By:

Azizian, Homa;
Nabati, Farzaneh;
Sharifi, Amirhossein;
Siavoshi, Farideh;
Mahdavi, Mohammad;
Amanlou, Massoud

Publication type:

Article

Protein kinase C mediated pH-regulation of ROMK1 channels via a phosphatidylinositol-4,5-bisphosphate-dependent mechanism.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 7, p. 2929, doi. 10.1007/s00894-011-1266-2

By:

Huang, Po-Tsang;
Lee, Chien-Hsing;
Liou, Horng-Huei;
Lou, Kuo-Long

Publication type:

Article

Molecular simulation of a series of benzothiazole PI3Kα inhibitors: probing the relationship between structural features, anti-tumor potency and selectivity.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 7, p. 2943, doi. 10.1007/s00894-011-1299-6

By:

Wang, Jinan;
Wang, Fangfang;
Xiao, Zhengtao;
Sheng, Guowen;
Li, Yan;
Wang, Yonghua

Publication type:

Article

A (U)MP2(full) and (U)CCSD(T) theoretical investigation into the substituent effects on the intermolecular T-shaped F-H...π interactions between HF and LBBL (L = −H, ∶CO, :NN, -Cl, -CN and -NC).

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 7, p. 2959, doi. 10.1007/s00894-011-1292-0

By:

Yang, Zhao-ming;
Zhang, Lin;
Chen, Li-zhen;
Ren, Fu-de;
Du, Shan;
Yang, Lei

Publication type:

Article

hβR-Gα complex: prediction versus crystal structure-how valuable are predictions based on molecular modeling studies?

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 7, p. 3439, doi. 10.1007/s00894-011-1305-z

By:

Straßer, Andrea;
Wittmann, Hans-Joachim

Publication type:

Article

Structure prediction and binding sites analysis of curcin protein of Jatropha curcas using computational approaches.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 7, p. 2971, doi. 10.1007/s00894-011-1320-0

By:

Srivastava, Mugdha;
Gupta, Shishir;
Abhilash, P.;
Singh, Nandita

Publication type:

Article

Structural, electronic and magnetic effects of Al-doped niobium clusters: a density functional theory study.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 7, p. 2993, doi. 10.1007/s00894-011-1314-y

By:

Wang, Huai-Qian;
Li, Hui-Fang;
Wang, Jia-Xian;
Kuang, Xiao-Yu

Publication type:

Article

High-pressure phase transition and thermoelastic properties of europium chalcogenides.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 7, p. 3003, doi. 10.1007/s00894-011-1296-9

By:

Gupta, Dinesh;
Singh, Kailash

Publication type:

Article

Hydrogen adsorption capacities of multi-walled boron nitride nanotubes and nanotube arrays: a grand canonical Monte Carlo study.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 7, p. 2981, doi. 10.1007/s00894-011-1316-9

By:

Ahadi, Zohreh;
Shadman, Muhammad;
Yeganegi, Saeed;
Asgari, Farid

Publication type:

Article

Molecular design of aminopolynitroazole-based high-energy materials.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 7, p. 3013, doi. 10.1007/s00894-011-1315-x

By:

Ghule, Vikas;
Srinivas, Dharavath;
Sarangapani, Radhakrishnan;
Jadhav, Pandurang;
Tewari, Surya

Publication type:

Article

SWIFT MODELLER v2.0: a platform-independent GUI for homology modeling.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 7, p. 3021, doi. 10.1007/s00894-011-1319-6

By:

Mathur, Abhinav;
Shankaracharya;
Vidyarthi, Ambarish

Publication type:

Article

Computational study of the Sonogashira cross-coupling reaction in the gas phase and in dichloromethane solution.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 7, p. 3025, doi. 10.1007/s00894-011-1311-1

By:

Sikk, Lauri;
Tammiku-Taul, Jaana;
Burk, Peeter;
Kotschy, András

Publication type:

Article

Theoretical prediction of the binding free energy for mutants of replication protein A.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 7, p. 3035, doi. 10.1007/s00894-011-1313-z

By:

Carra, Claudio;
Saha, Janapriya;
Cucinotta, Francis

Publication type:

Article

Hydrogen-bonding interactions in adrenaline-water complexes: DFT and QTAIM studies of structures, properties, and topologies.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 7, p. 3113, doi. 10.1007/s00894-011-1325-8

By:

Wang, Hongke;
Huang, Zhengguo;
Shen, Tingting;
Guo, Lingfei

Publication type:

Article

Density functional study on size-dependent structures, stabilities, electronic and magnetic properties of AuM (M = Al and Si, n = 1-9) clusters: comparison with pure gold clusters.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 7, p. 3061, doi. 10.1007/s00894-011-1317-8

By:

Li, Yan-Fang;
Mao, Ai-Jie;
Li, Yang;
Kuang, Xiao-Yu

Publication type:

Article

On the potential application of DFT methods in predicting the interaction-induced electric properties of molecular complexes. Molecular H-bonded chains as a case of study.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 7, p. 3073, doi. 10.1007/s00894-011-1312-0

By:

Zawada, Agnieszka;
Kaczmarek-Kędziera, Anna;
Bartkowiak, Wojciech

Publication type:

Article

Pharmacophore modeling and virtual screening studies to identify new c-Met inhibitors.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 7, p. 3087, doi. 10.1007/s00894-011-1328-5

By:

Tai, Wenting;
Lu, Tao;
Yuan, Haoliang;
Wang, Fengxiao;
Liu, Haichun;
Lu, Shuai;
Leng, Ying;
Zhang, Weiwei;
Jiang, Yulei;
Chen, Yadong

Publication type:

Article

Structural, electronic, and elastic properties of K-As compounds: a first principles study.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 7, p. 3101, doi. 10.1007/s00894-011-1331-x

By:

Ozisik, Havva;
Colakoglu, Kemal;
Deligoz, Engin;
Ozisik, Haci

Publication type:

Article

A comparative theoretical study for the methanol dehydrogenation to CO over Pt and PtAu clusters.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 7, p. 3051, doi. 10.1007/s00894-011-1318-7

By:

Zhong, Wenhui;
Liu, Yuxia;
Zhang, Dongju

Publication type:

Article

Structural requirements of pyrimidine, thienopyridine and ureido thiophene carboxamide-based inhibitors of the checkpoint kinase 1: QSAR, docking, molecular dynamics analysis.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 7, p. 3227, doi. 10.1007/s00894-011-1321-z

By:

Wang, Fangfang;
Ma, Zhi;
Li, Yan;
Wang, Jinan;
Wang, Yonghua

Publication type:

Article

Inter- versus intra-molecular cyclization of tripeptides containing tetrahydrofuran amino acids: a density functional theory study on kinetic control.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 7, p. 3181, doi. 10.1007/s00894-011-1326-7

By:

Kumar, N.;
Priyakumar, U.;
Singh, Harjinder;
Roy, Saumya;
Chakraborty, Tushar

Publication type:

Article

Full-length structural model of RET3 and SEC21 in COPI: identification of binding sites on the appendage for accessory protein recruitment motifs.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 7, p. 3199, doi. 10.1007/s00894-011-1324-9

By:

Alisaraie, Laleh;
Rouiller, Isabelle

Publication type:

Article

Design and selection of nitrogen-rich bridged di-1,3,5-triazine derivatives with high energy and reduced sensitivity.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 7, p. 3125, doi. 10.1007/s00894-011-1329-4

By:

Pan, Yong;
Zhu, Weihua;
Xiao, Heming

Publication type:

Article

Planar π-aromatic C BH and π-antiaromatic C BH: boron hydride analogues of D CH and D CH.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 7, p. 3161, doi. 10.1007/s00894-011-1322-y

By:

Li, Da-Zhi;
Lu, Hai-Gang;
Li, Si-Dian

Publication type:

Article

Density functional studies on the endohedral complex of fullerene C with tetrahedrane (CH): CH@C.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 7, p. 3213, doi. 10.1007/s00894-011-1343-6

By:

Ren, Xiao-Yuan;
Jiang, Cai-Ying

Publication type:

Article

Structural analysis of secretory phospholipase A from Clonorchis sinensis: therapeutic implications for hepatic fibrosis.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 7, p. 3139, doi. 10.1007/s00894-011-1333-8

By:

Hariprasad, Gururao;
Kaur, Punit;
Srinivasan, Alagiri;
Singh, Tej;
Kumar, Manoj

Publication type:

Article

Dynamical probing of allosteric control in nuclear receptors.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 7, p. 3147, doi. 10.1007/s00894-011-1330-y

By:

Cunningham, Mark

Publication type:

Article

Experimental and theoretical study of dilute polyacrylamide solutions: effect of salt concentration.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 7, p. 3153, doi. 10.1007/s00894-011-1332-9

By:

Chen, Panke;
Yao, Lin;
Liu, Yanyan;
Luo, Jianhui;
Zhou, Ge;
Jiang, Bo

Publication type:

Article

Probing the linear and nonlinear optical properties of nitrogen-substituted carbon nanotube.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 7, p. 3219, doi. 10.1007/s00894-011-1334-7

By:

Sun, Shi-Ling;
Hu, Yang-Yang;
Xu, Hong-Liang;
Su, Zhong-Min;
Hao, Li-Zhu

Publication type:

Article

Theoretical investigation of the enzymatic phosphoryl transfer of β-phosphoglucomutase: revisiting both steps of the catalytic cycle.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 7, p. 3169, doi. 10.1007/s00894-011-1344-5

By:

Elsässer, Brigitta;
Dohmeier-Fischer, Silvia;
Fels, Gregor

Publication type:

Article

Tetraethylorthosilicate as molecular precursor to the formation of amorphous silica networks. A DFT-SCRF study of the base catalyzed hydrolysis.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 7, p. 3301, doi. 10.1007/s00894-011-1345-4

By:

Fernandez, Lorenzo;
Tuñón, Iñaki;
Latorre, Julio;
Guillem, Carmen;
Beltrán, Aurelio;
Amorós, Pedro

Publication type:

Article

Quantum-mechanical computations on the electronic structure of trans-resveratrol and trans-piceatannol: a theoretical study of the stacking interactions in trans-resveratrol dimers.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 7, p. 3255, doi. 10.1007/s00894-011-1342-7

By:

Mikulski, Damian;
Molski, Marcin

Publication type:

Article

Pharmacophore modeling, molecular docking, and molecular dynamics simulation approaches for identifying new lead compounds for inhibiting aldose reductase 2.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 7, p. 3267, doi. 10.1007/s00894-011-1247-5

By:

Sakkiah, Sugunadevi;
Thangapandian, Sundarapandian;
Lee, Keun

Publication type:

Article

Vector correlations in the F + HO → HF + O reaction and its isotopic variant.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 7, p. 3283, doi. 10.1007/s00894-012-1351-1

By:

Zhao, Dan;
Chu, TianShu;
Hao, Ce

Publication type:

Article

Self-assembly of DNA on a gapped carbon nanotube.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 7, p. 3291, doi. 10.1007/s00894-011-1341-8

By:

Bobadilla, Alfredo;
Seminario, Jorge

Publication type:

Article

First- and second-row transition metal oxa-aza macrocyclic complexes: a DFT study of an octahedral conformation.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 7, p. 3243, doi. 10.1007/s00894-011-1323-x

By:

Lima, Francisco;
Viana, Rommel;
Silva, Thais;
Wardell, Solange;
Filho, Armando;
Carneiro, José;
Comar Jr., Moacyr;
Silva, Albérico

Publication type:

Article

Pharmacophore, QSAR, and ADME based semisynthesis and in vitro evaluation of ursolic acid analogs for anticancer activity.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 7, p. 3389, doi. 10.1007/s00894-011-1327-6

By:

Kalani, Komal;
Yadav, Dharmendra;
Khan, Feroz;
Srivastava, Santosh;
Suri, Nitasha

Publication type:

Article

Molecular simulations of adsorption of RDX and TATP on IRMOF-1(Be).

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 7, p. 3363, doi. 10.1007/s00894-011-1338-3

By:

Scott, Andrea;
Petrova, Tetyana;
Odbadrakh, Khorgolkhuu;
Nicholson, Donald;
Fuentes-Cabrera, Miguel;
Lewis, James;
Hill, Frances;
Leszczynski, Jerzy

Publication type:

Article

Does AlH cluster anion exist? High-level ab initio study.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 7, p. 3427, doi. 10.1007/s00894-012-1353-z

By:

Moc, Jerzy

Publication type:

Article

Large gallanes and the PSEPT theory: a theoretical study of GaH clusters ( n = 7-9).

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 7, p. 3321, doi. 10.1007/s00894-011-1335-6

By:

Maatallah, Mohamed;
Cherqaoui, Driss;
Jarid, Abdellah;
Liebman, Joel

Publication type:

Article

Anion recognition based on halogen bonding: a case study of macrocyclic imidazoliophane receptors.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 7, p. 3311, doi. 10.1007/s00894-011-1350-7

By:

Lu, Yunxiang;
Li, Haiying;
Zhu, Xiang;
Liu, Honglai;
Zhu, Weiliang

Publication type:

Article

Acetylene hydrogenation on anatase TiO(101) supported Pd cluster: oxygen deficiency effect.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 7, p. 3329, doi. 10.1007/s00894-011-1337-4

By:

Yang, Jie;
Cao, Li-Xin;
Wang, Gui-Chang

Publication type:

Article

Study of semiconducting nanomaterials under pressure.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 7, p. 3341, doi. 10.1007/s00894-011-1347-2

By:

Gupta, Dinesh;
Rana, P.

Publication type:

Article

In-silico modeling of a novel OXA-51 from β-lactam-resistant Acinetobacter baumannii and its interaction with various antibiotics.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 7, p. 3351, doi. 10.1007/s00894-011-1346-3

By:

Tiwari, Vishvanath;
Nagpal, Isha;
Subbarao, Naidu;
Moganty, Rajeswari

Publication type:

Article

The solvation study of carbon, silicon and their mixed nanotubes in water solution.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 7, p. 3379, doi. 10.1007/s00894-011-1339-2

By:

Hashemi Haeri, Haleh;
Ketabi, Sepideh;
Hashemianzadeh, Seyed

Publication type:

Article