Volume 17; Issue 8

Journal of Molecular Modeling

Volume 17; Issue 8

1

Identification of novel 5-hydroxy-1H-indole-3-carboxylates with anti-HBV activities based on 3D QSAR studies

Hui-fang Chai, Xin-xia Liang, Lin Li, Chun-shen Zhao, Ping Gong, Zhong-jie Liang, Wei-liang Zhu, Hua-liang Jiang, Cheng Luo

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 435 KB

english, 2011

2

Theoretical study on the interactions between methanol and imidazolium-based ionic liquids

Xueying Zhu, Hui Sun, Dongju Zhang, Chengbu Liu

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 466 KB

english, 2011

3

Atomistic simulations of materials for optical chemical sensors: DFT-D calculations of molecular interactions between gas-phase analyte molecules and simple substrate models

Andrey A. Safonov, Elena A. Rykova, Alexander A. Bagaturyants, Vyacheslav A. Sazhnikov, Michael V. Alfimov

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 435 KB

english, 2011

4

Computational study of the Na+/H+antiporter fromVibrio parahaemolyticus

Assaf Ganoth, Raphael Alhadeff, Isaiah T. Arkin

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 808 KB

english, 2011

5

Prediction of a new class of RNA recognition motif

Núria Cerdà-Costa, Jaume Bonet, M. Rosario Fernández, Francesc X. Avilés, Baldomero Oliva, Sandra Villegas

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 830 KB

english, 2011

6

A computational study of CYP3A4 mediated drug interaction profiles for anti-HIV drugs

Jayakanthan Mannu, Pranitha Jenardhanan, Premendu P. Mathur

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 324 KB

english, 2011

7

Molecular modeling study of intercalation complexes of tricyclic carboxamides with d(CCGGCGCCGG)2and d(CGCGAATTCGCG)2

Athanasia Varvaresou, Kriton Iakovou

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 382 KB

english, 2011

8

Insights into scFv:drug binding using the molecular dynamics simulation and free energy calculation

Guodong Hu, Qinggang Zhang, L. Y. Chen

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 572 KB

english, 2011

9

Lignin-derived oak phenolics: a theoretical examination of additional potential health benefits of red wine

William N. Setzer

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 129 KB

english, 2011

10

Electronic structure study using density functional theory in organic dendrimers

Rocio-Margarita Gutiérrez-Pérez, Norma Flores-Holguín, Daniel Glossmann-Mitnik, Luz-Maria Rodriguez-Valdez

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 467 KB

english, 2011

11

Computational synthesis of hydrogenated fullerenes from C60to C60H60

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 723 KB

english, 2011

12

Time-dependent density functional theory study of the excited-state dihydrogen bonding: clusters of 2-pyridone with diethylmethylsilane and triethylgermanium

Ning-Ning Wei, Ce Hao, Jiao-Jie Tan, Guangyan Zhao, Ruizhou Li, Zhilong Xiu, Jieshan Qiu

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 225 KB

english, 2011

13

Effect of the SH3-SH2 domain linker sequence on the structure of Hck kinase

Heike Meiselbach, Heinrich Sticht

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 951 KB

english, 2011

14

Integrating molecular docking, DFT and CoMFA/CoMSIA approaches for a series of naphthoquinone fused cyclic α-aminophosphonates that act as novel topoisomerase II inhibitors

Yi Ma, Jian-Guo Wang, Bin Wang, Zheng-Ming Li

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 817 KB

english, 2011

15

Probing solvation decay length in order to characterize hydrophobicity-induced bead–bead attractive interactions in polymer chains

Siddhartha Das, Suman Chakraborty

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 224 KB

english, 2011

16

Nucleotide docking: prediction of reactant state complexes for ribonuclease enzymes

Brigitta Elsässer, Gregor Fels

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 610 KB

english, 2011

17

A new approach for aromaticity criterion based on electrostatic field gradient

Ali Heydar Pakiari, Narges Bagheri

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 284 KB

english, 2011

18

Exploration of the binding of proton pump inhibitors to human P450 2C9 based on docking and molecular dynamics simulation

Rongwei Shi, Jinyu Li, Xiaoning Cao, Xiaolei Zhu, Xiaohua Lu

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 921 KB

english, 2011

19

Exploring a coarse-grained distributive strategy for finite-difference Poisson–Boltzmann calculations

Meng-Juei Hsieh, Ray Luo

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 418 KB

english, 2011

20

Geometries of stacking interactions between phenanthroline ligands in crystal structures of square-planar metal complexes

Goran V. Janjić, Predrag V. Petrović, Dragan B. Ninković, Snežana D. Zarić

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 638 KB

english, 2011

21

Theoretical investigations of the H···π and X (X = F, Cl, Br, I)···π complexes between hypohalous acids and benzene

Qiang Zhao, Dacheng Feng, Youmin Sun, Jingcheng Hao, Zhengting Cai

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 163 KB

english, 2011

22

Structural studies of biologically active glycosylated polyamidoamine (PAMAM) dendrimers

Teresa Silva Barata, Sunil Shaunak, Ian Teo, Mire Zloh, Steve Brocchini

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 610 KB

english, 2011

23

Interactions between alkaline earth cations and oxo ligands. DFT study of the affinity of the Mg2+cation for phosphoryl ligands

Leonardo Moreira da Costa, José Walkimar de Mesquita Carneiro, Lilian Weitzel Coelho Paes

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 219 KB

english, 2011

24

All-electron scalar relativistic calculation of water molecule adsorption onto small gold clusters

Xiang-jun Kuang, Xin-qiang Wang, Gao-bin Liu

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 710 KB

english, 2011

25

FTIR, Raman, and UV-Vis spectroscopic and DFT investigations of the structure of iron–lead–tellurate glasses

Simona Rada, Adriana Dehelean, Eugen Culea

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 673 KB

english, 2011

26

Extrapolation of water and formaldehyde harmonic and anharmonic frequencies to the B3LYP/CBS limit using polarization consistent basis sets

Aneta Buczek, Teobald Kupka, Małgorzata A. Broda

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 282 KB

english, 2011

27

Theoretical study of the electronic properties of fluorographene

Cristina Nava Contreras, Heriberto Hernandez Cocoletzi, Ernesto Chigo Anota

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 344 KB

english, 2011

28

New insight into the formation mechanism of imidazolium-based halide salts

Xueying Zhu, Dongju Zhang, Chengbu Liu

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 190 KB

english, 2011

29

Cooperative effect of water molecules in the self-catalyzed neutral hydrolysis of isocyanic acid: a comprehensive theoretical study

Xi-Guang Wei, Xiao-Ming Sun, Xiao-Peng Wu, Song Geng, Yi Ren, Ning-Bew Wong, Wai-Kee Li

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 1.00 MB

english, 2011

30

Three-dimensional quantitative structure-activity relationships of pyrrolopyridinone as cell division cycle kinase inhibitors by CoMFA and CoMSIA

Junxia Zheng, Gaokeng Xiao, Jialiang Guo, Longyi Rao, Wei Chao, Kun Zhang, Pinghua Sun

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 790 KB

english, 2011

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