Ab initio and DFT study of luminescent cyclometalated N-heterocyclic carbene organogold(III) complexes (English)
- New search for: Yang, Baozhu
- New search for: Zhang, Qi
- New search for: Zhong, Jing
- New search for: Huang, Shuang
- New search for: Zhang, Hong-Xing
- New search for: Yang, Baozhu
- New search for: Zhang, Qi
- New search for: Zhong, Jing
- New search for: Huang, Shuang
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In:
Journal of Molecular Modeling
;
18
, 6
; 2543-2551
;
2011
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ISSN:
- Article (Journal) / Electronic Resource
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Title:Ab initio and DFT study of luminescent cyclometalated N-heterocyclic carbene organogold(III) complexes
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Contributors:Yang, Baozhu ( author ) / Zhang, Qi ( author ) / Zhong, Jing ( author ) / Huang, Shuang ( author ) / Zhang, Hong-Xing ( author )
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Published in:Journal of Molecular Modeling ; 18, 6 ; 2543-2551
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Publisher:
- New search for: Springer-Verlag
- New search for: Springer
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Place of publication:Berlin
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Publication date:2011
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ISSN:
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ZDBID:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
- New search for: 35.00 / 44.42
- Further information on Basic classification
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Keywords:
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Classification:
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Source:
Table of contents – Volume 18, Issue 6
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 2279
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Structural determinants of imidacloprid-based nicotinic acetylcholine receptor inhibitors identified using 3D-QSAR, docking and molecular dynamicsLi, Qinfan / Kong, Xiangya / Xiao, Zhengtao / Zhang, Lihui / Wang, Fangfang / Zhang, Hong / Li, Yan / Wang, Yonghua et al. | 2011
- 2291
-
Computational investigation of a new ion-pair receptor for calix[4]pyrroleXia, Yong / Wang, Xueye / Zhang, Yu / Luo, Benhua / Liu, Yi et al. | 2011
- 2301
-
Exploration of the valproic acid binding site on histone deacetylase 8 using docking and molecular dynamic simulationsBermúdez-Lugo, Jorge Antonio / Perez-Gonzalez, Oscar / Rosales-Hernández, Martha Cecilia / Ilizaliturri-Flores, Ian / Trujillo-Ferrara, José / Correa-Basurto, Jose et al. | 2011
- 2311
-
The structure, properties, and nature of unconventional π halogen bond in the complexes of Al42- and halohydrocarbonsLi, Ran / Li, Qingzhong / Cheng, Jianbo / Li, Wenzuo et al. | 2011
- 2321
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Size and chain length effects on structural behaviors of biphenylcyclohexane-based liquid crystal nanoclusters by a coarse-grained modelLiao, Ming-Liang / Ju, Shin-Pon / Chang, Chun-Yi / Huang, Wei-Lin et al. | 2011
- 2333
-
Molecular modeling of temperature dependence of solubility parameters for amorphous polymersChen, Xianping / Yuan, Cadmus / Wong, Cell K. Y. / Zhang, Guoqi et al. | 2011
- 2343
-
The $ H_{2} $ dissociation on the BN, AlN, BP and AlP nanotubes: a comparative studyBeheshtian, Javad / Soleymanabadi, Hamed / Kamfiroozi, Mohammad / Ahmadi, Ali et al. | 2011
- 2349
-
Molecular simulation of water removal from simple gases with zeolite NaACsányi, Éva / Ható, Zoltán / Kristóf, Tamás et al. | 2011
- 2357
-
Theoretical investigation of the two-photon absorption properties of 3,6-bis(4-vinylpyridinium) carbazole derivatives—new biological fluorescent probesSun, Ying / Zhao, Yang / Liu, Xiao-Ting / Ren, Ai-Min / Feng, Ji-Kang / Yu, Xiao-Qiang et al. | 2011
- 2369
-
Crystal structure, detonation performance, and thermal stability of a new polynitro cage compound: 2, 4, 6, 8, 10, 12, 13, 14, 15-nonanitro-2, 4, 6, 8, 10, 12, 13, 14, 15-nonaazaheptacyclo [5.5.1.$ 1^{3, 11} $. $ 1^{5, 9} $] pentadecaneZhang, Jian-ying / Du, Hong-chen / Wang, Fang / Gong, Xue-dong / Ying, San-jiu et al. | 2011
- 2377
-
Mapping multiple potential ATP binding sites on the matrix side of the bovine ADP/ATP carrier by the combined use of MD simulation and dockingDi Marino, Daniele / Oteri, Francesco / Morozzo della Rocca, Blasco / D’Annessa, Ilda / Falconi, Mattia et al. | 2011
- 2387
-
Are formal oxidation states above one viable in cyclopentadienylcopper cyanides?Wang, Congzhi / Zhang, Xiuhui / Li, Qian-shu / Xie, Yaoming / King, R. Bruce / Schaefer, Henry F. et al. | 2011
- 2399
-
How to simulate affinities for host–guest systems lacking binding mode information: application to the liquid chromatographic separation of hexabromocyclododecane stereoisomersDurmaz, Vedat / Weber, Marcus / Becker, Roland et al. | 2011
- 2409
-
DFT modeling, UV-Vis and IR spectroscopic study of acetylacetone-modified zirconia sol-gel materialsGeorgieva, Ivelina / Danchova, Nina / Gutzov, Stoyan / Trendafilova, Natasha et al. | 2011
- 2423
-
Hydrogen storage in $ C_{3} $Ti complex using quantum chemical methods and molecular dynamics simulationsKalamse, Vijayanand / Wadnerkar, Nitin / Chaudhari, Ajay et al. | 2011
- 2433
-
First-principles molecular dynamics simulations of the $ H_{2} $O / Cu(111) interfaceNadler, Roger / Sanz, Javier Fernandez et al. | 2011
- 2443
-
Theoretical studies on the structures and detonation properties of nitramine explosives containing benzene ringZhao, GuoZheng / Lu, Ming et al. | 2011
- 2453
-
Aromatic character of heptafulvene and its complexes with halogen atomsKrygowski, Tadeusz M. / Oziminski, Wojciech P. / Cyrański, Michał K. et al. | 2011
- 2461
-
Polarization-induced σ-holes and hydrogen bondingHennemann, Matthias / Murray, Jane S. / Politzer, Peter / Riley, Kevin E. / Clark, Timothy et al. | 2011
- 2471
-
Estimating the carbonyl anharmonic vibrational frequency from affordable harmonic frequency calculationsBuczek, Aneta / Kupka, Teobald / Sauer, Stephan P. A. / Broda, Małgorzata A. et al. | 2011
- 2479
-
Molecular mechanics modeling of azobenzene-based photoswitchesDuchstein, Patrick / Neiss, Christian / Görling, Andreas / Zahn, Dirk et al. | 2011
- 2483
-
Substituent effects on geometric and electronic properties of iron tetraphenylporphyrin: a DFT investigationWei, Lu / She, Yuanbin / Yu, Yanmin / Yao, Xiaoqian / Zhang, Suojiang et al. | 2011
- 2493
-
Role of cationic size in the optical properties of the LiCl crystal surface: theoretical studyAbdel Halim, Wael Salah / Abdullah, Noha / Abdel-Aal, Safaa / Shalabi, A. S. et al. | 2011
- 2501
-
Metastable region of phase diagram: optimum parameter range for processing ultrahigh molecular weight polyethylene blendsGai, Jing-Gang / Zuo, Yuan et al. | 2011
- 2513
-
Pharmacophore modeling, molecular docking, QSAR, and in silico ADMET studies of gallic acid derivatives for immunomodulatory activityYadav, Dharmendra Kumar / Khan, Feroz / Negi, Arvind Singh et al. | 2011
- 2527
-
The importance of secondary structure in determining $ CO_{2} $-protein binding patternsDrummond, Michael L. / Wilson, Angela K. / Cundari, Thomas R. et al. | 2011
- 2543
-
Ab initio and DFT study of luminescent cyclometalated N-heterocyclic carbene organogold(III) complexesYang, Baozhu / Zhang, Qi / Zhong, Jing / Huang, Shuang / Zhang, Hong-Xing et al. | 2011
- 2553
-
Hit clustering can improve virtual fragment screening: CDK2 and PARP1 case studiesZeifman, Alexey A. / Stroylov, Victor S. / Novikov, Fedor N. / Stroganov, Oleg V. / Zakharenko, Alexandra L. / Khodyreva, Svetlana N. / Lavrik, Olga I. / Chilov, Ghermes G. et al. | 2011
- 2567
-
Comparative homology modeling of pyruvate dehydrogenase kinase isozymes from Xenopus tropicalis reveals structural basis for their subfunctionalizationTokmakov, Alexander A. et al. | 2011
- 2577
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Conformational and stereoelectronic investigation of tryptamine. An AIM/NBO studyLobayan, Rosana M. / Pérez Schmit, María C. / Jubert, Alicia H. / Vitale, Arturo et al. | 2011
- 2589
-
Molecular dynamics simulation studies of betulinic acid with human serum albuminMalleda, Chandramouli / Ahalawat, Navjeet / Gokara, Mahesh / Subramanyam, Rajagopal et al. | 2011
- 2599
-
Exploration of the binding of curcumin analogues to human P450 2C9 based on docking and molecular dynamics simulationShi, Rongwei / Wang, Yin / Zhu, Xiaolei / Lu, Xiaohua et al. | 2011
- 2613
-
An ONIOM investigation on anion recognition of alkali–metal complexes with diurea calix[4]arene receptorChanapiwat, Pornpan / Ruangpornvisuti, Vithaya et al. | 2011
- 2621
-
A QSAR study of radical scavenging antioxidant activity of a series of flavonoids using DFT based quantum chemical descriptors – the importance of group frontier electron densitySarkar, Ananda / Middya, Tapas Ranjan / Jana, Atish Dipnakar et al. | 2011
- 2633
-
Conserved water-mediated H-bonding dynamics of catalytic His159 and Asp158: insight into a possible acid–base coupled mechanism in plant thiol proteaseNandi, Tapas K. / Bairagya, Hridoy R. / Mukhopadhyay, Bishnu P. / Mallik, Payel / Sukul, Dipankar / Bera, Asim K. et al. | 2011
- 2645
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Aminoglycoside induced nephrotoxicity: molecular modeling studies of calreticulin-gentamicin complexHariprasad, Gururao / Kumar, Manoj / Rani, Komal / Kaur, Punit / Srinivasan, Alagiri et al. | 2011
- 2653
-
A comparative study on the $ B_{12} $$ N_{12} $, $ Al_{12} $$ N_{12} $, $ B_{12} $$ P_{12} $ and $ Al_{12} $$ P_{12} $ fullerene-like cagesBeheshtian, Javad / Bagheri, Zargham / Kamfiroozi, Mohammad / Ahmadi, Ali et al. | 2011
- 2659
-
Homology modeling and docking analyses of M. leprae Mur ligases reveals the common binding residues for structure based drug designing to eradicate leprosyShanmugam, Anusuya / Natarajan, Jeyakumar et al. | 2011
- 2673
-
Predicting functional residues of the Solanum lycopersicum aspartic protease inhibitor (SLAPI) by combining sequence and structural analysis with molecular dockingGuerra, Yasel / Valiente, Pedro A. / Berry, Colin / Pons, Tirso et al. | 2011
- 2689
-
Structure and stability of kaolinite/$ TiO_{2} $ nanocomposite: DFT and MM computationsTokarský, Jonáš / Čapková, Pavla / Burda, Jaroslav V. et al. | 2011
- 2699
-
Methane storage in homogeneous armchair open-ended single-walled boron nitride nanotube triangular arrays: a grand canonical Monte Carlo simulation studyMahdizadeh, Sayyed Jalil / Tayyari, Sayyed Faramarz et al. | 2011
- 2709
-
Quantum chemical modeling study of adsorption of benzoic acid on anatase $ TiO_{2} $ nanoparticlesWahab, Hilal S. et al. | 2011
- 2717
-
Exploration of conformational transition in the aryl-binding site of human FXa using molecular dynamics simulationsWang, Jing-Fang / Hao, Pei / Li, Yi-Xue / Dai, Jian-Liang / Li, Xuan et al. | 2011
- 2727
-
Quantum mechanical studies of lincosamidesKulczycka-Mierzejewska, Katarzyna / Trylska, Joanna / Sadlej, Joanna et al. | 2011
- 2741
-
Dimensionality reduction in computational demarcation of protein tertiary structuresJoshi, Rajani R. / Panigrahi, Priyabrata R. / Patil, Reshma N. et al. | 2011
- 2755
-
Structural and electronic properties of 4H-cyclopenta[2,1-b,3;4-b′]dithiophene S-oxide (BTO) derivatives with an S, S=O, O, $ SiH_{2} $, or $ BH_{2} $ bridge: semi-empirical and DFT studyBanjo, Semire / Ayobami, Odunola Olusegun / Ajibade, Adejoro Isaiah et al. | 2011
- 2761
-
Accurate prediction of the binding free energy and analysis of the mechanism of the interaction of replication protein A (RPA) with ssDNACarra, Claudio / Cucinotta, Francis A. et al. | 2011
- 2785
-
Effect of the thermostat in the molecular dynamics simulation on the folding of the model protein chignolinFuzo, Carlos A. / Degrève, Léo et al. | 2011
- 2795
-
A specific pharmacophore model of sodium-dependent glucose co-transporter 2 (SGLT2) inhibitorsTang, Chunlei / Zhu, Xiaoyun / Huang, Dandan / Zan, Xin / Yang, Baowei / Li, Ying / Du, Xiaoyong / Qian, Hai / Huang, Wenlong et al. | 2011
- 2805
-
Harmonic force field for nitro compoundsBellido, Edson P. / Seminario, Jorge M. et al. | 2011
- 2813
-
Oxygenation of the phenylhalocarbenes. Are they spin-allowed or spin-forbidden reactions?Lamsabhi, Al Mokhtar / Corral, Inés / Pérez, Patricia / Tapia, Orlando / Yáñez, Manuel et al. | 2011
- 2823
-
Computational investigation of the effect of thermal perturbation on the mechanical unfolding of titin I27Bung, Navneet / Priyakumar, U. Deva et al. | 2011
- 2831
-
Molecular docking of 2-(benzimidazol-2-ylthio)-N-phenylacetamide-derived small-molecule agonists of human formyl peptide receptor 1Khlebnikov, Andrei I. / Schepetkin, Igor A. / Kirpotina, Liliya N. / Brive, Lars / Dahlgren, Claes / Jutila, Mark A. / Quinn, Mark T. et al. | 2011
- 2845
-
Theoretical aspects of binary and ternary complexes of aziridine⋯ammonia ruled by hydrogen bond strengthOliveira, Boaz G. / Araújo, Regiane C. M. U. et al. | 2011
- 2855
-
First-principles study of energetic complexes (II): (5-cyanotetrazolato-$ N^{2} $) pentaammine cobalt (III) perchlorate (CP) and Ni, Fe and Zn analoguesShang, Jing / Zhang, Jian-Guo / Zhang, Tong-Lai / Huang, Hui-Sheng / Zhang, Shao-Wen / Zhou, Zun-Ning et al. | 2011
- 2861
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Chemical functionalization of graphene via aryne cycloaddition: a theoretical studyZhao, Jing-xiang / Wang, Hong-xia / Gao, Bo / Wang, Xiao-guang / Cai, Qing-hai / Wang, Xuan-zhang et al. | 2011
- 2869
-
Global and local molecular dynamics of a bacterial carboxylesterase provide insight into its catalytic mechanismYu, Xiaozhen / Sigler, Sara C. / Hossain, Delwar / Wierdl, Monika / Gwaltney, Steven R. / Potter, Philip M. / Wadkins, Randy M. et al. | 2011