Volume 17; Issue 5

Journal of Molecular Modeling

Volume 17; Issue 5

1

Molecular modeling and QSAR studies of a set of indole and benzimidazole derivatives as H4receptor antagonists

João Paulo S. Fernandes, Kerly Fernanda M. Pasqualoto, Elizabeth I. Ferreira, Carlos A. Brandt

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 253 KB

english, 2011

2

Phenylisoserine in the gas-phase and water: Ab initio studies on neutral and zwitterion conformers

Joanna E. Rode, Jan Cz. Dobrowolski, Joanna Sadlej

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 344 KB

english, 2011

3

Identification of hotspot regions of MurB oxidoreductase enzyme using homology modeling, molecular dynamics and molecular docking techniques

Vivek Kumar, Parameswaran Saravanan, Akanksha Arvind, C. Gopi Mohan

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 775 KB

english, 2011

4

Computational molecular characterization of the flavonoid Morin and its Pt(II), Pd(II) and Zn(II) complexes

Sergio A. Payán-Gómez, Norma Flores-Holguín, Antonino Pérez-Hernández, Manuel Piñón-Miramontes, Daniel Glossman-Mitnik

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 398 KB

english, 2011

5

Can the positive aromatic ring be as π-electron donor in π-halogen bond? A MP2 theoretical investigation on the unusual π-halogen bond interaction between three-membered ring( left( {hbox{BNN}} ight)_3^{+} )and X1X2 (X1, X2 = F, Cl, Br)

Hai-tao Qi, Fu-de Ren, Jing-lin Zhang, Jing-yu Wang

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 320 KB

english, 2011

6

Study of interactions betweenMycobacterium tuberculosisproteins: SigK and anti-SigK

Vasavi Malkhed, Bargavi Gudlur, Bhargavi Kondagari, Ramasree Dulapalli, Uma Vuruputuri

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 1.11 MB

english, 2011

7

Structural change from doping the gold cluster

Yiji Tang, Shu-guang Wang, Jia Li

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 265 KB

english, 2011

8

Homology model and potential virus-capsid binding site of a putative HEV receptor Grp78

Hai Yu, Shaowei Li, Chunyan Yang, Minxi Wei, Cuiling Song, Zizheng Zheng, Ying Gu, Hailian Du, Jun Zhang, Ningshao Xia

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 1.00 MB

english, 2011

9

Molecular modeling and dynamics simulation of a histidine-tagged cytochromeb5

Ying-Wu Lin, Tian-Lei Ying, Li-Fu Liao

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 504 KB

english, 2011

10

Electronic and molecular structure of M-DNA fragments

Yury V. Rubin, Leonid F. Belous, Аnatolij А. Yakuba

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 455 KB

english, 2011

11

A DFT study of addition reaction between fragment ion (CH2) units and fullerene (C60) molecule

Irineo Pedro Zaragoza, Jaime Vergara, Liliana Pérez-Manríquez, Roberto Salcedo

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 240 KB

english, 2011

12

Nitrosation of malononitrile by HONO, ClNO and N2O3: A theoretical study

Kun Yang, Xiao-Fang Chen, Jian-Yong Liu, Wei-Peng Lai, Bo-Zhou Wang

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 686 KB

english, 2011

13

Aqueous solubility of a simple (single-carbon) organic molecule as a function of its size & dipole moment

Kamal I. Al-Malah

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 339 KB

english, 2011

14

Search for structures, potential energy surfaces, and stabilities of planar BnP(n = 1 ∼ 7)

Rongwei Shi, Jingling Shao, Cheng Wang, Xiaolei Zhu, Xiaohua Lu

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 841 KB

english, 2011

15

Study of ring influence and electronic response to proton transfer reactions. Reaction electronic flux analysis

Barbara Herrera

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 787 KB

english, 2011

16

Exploring the structure of opioid receptors with homology modeling based on single and multiple templates and subsequent docking: A comparative study

Indrani Bera, Aparna Laskar, Nanda Ghoshal

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 965 KB

english, 2011

17

Exploration of the origin of large first hyperpolarizabilities of trisaza-bridged (36) fulleroids

Lizhi Jiang, Jingyang Gu, Xiaolei Zhu

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 597 KB

english, 2011

18

ATP and its N6-substituted analogues: parameterization, molecular dynamics simulation and conformational analysis

Paweł Gruszczyński, Krzysztof Smalara, Michał Obuchowski, Rajmund Kaźmierkiewicz

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 841 KB

english, 2011

19

Nucleation and mobility model of Agnclusters adsorbed on perfect and oxygen vacancy MgO surfaces

Yongfei Liu, Yan Wang, Guangju Chen

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 383 KB

english, 2011

20

Modeling the adsorptive selectivity of carbon nanotubes for effective separation of CO2/N2mixtures

Seyedeh Saleheh Razavi, Seyed Majid Hashemianzadeh, Hedayat Karimi

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 683 KB

english, 2011

21

Molecular dynamics simulation of drug uptake by polymer

M. Subashini, Padma V. Devarajan, Ganeshchandra S. Sonavane, Mukesh Doble

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 271 KB

english, 2011

22

DFT modeling on the suitable crown ether architecture for complexation with Cs+and Sr2+metal ions

Anil Boda, Sk. Musharaf Ali, Madhav R. K. Shenoi, Hanmanth Rao, Sandip K. Ghosh

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 712 KB

english, 2011

23

Erratum to: A UB3LYP and UMP2 theoretical investigation on unusual cation-π interaction between the triplet state HB=BH( left( {{}^3Sigma_g^{-} } ight) )and H+, Li+, Na+, Be2+or Mg2+

Fu-de Ren, Jun Ren, Sheng-nan Liu, Yuan Yue, Wen-liang Wang, Shu-sen Chen

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 88 KB

english, 2011

24

Theoretical investigation of ZnO and its doping clusters

Chunlei Wang, Shuhong Xu, Lihua Ye, Wei Lei, Yiping Cui

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 363 KB

english, 2011

25

Structures of Au/Pt bimetallic clusters: homogeneous or segregated?

Fang Wang, Peng Liu, Dongju Zhang

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 229 KB

english, 2011

26

A tricotage-like failure of nanographene

Elena F. Sheka, Nadezhda A. Popova, Vera A. Popova, Ekaterina A. Nikitina, Landysh H. Shaymardanova

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 760 KB

english, 2011

27

Docking and 3D-QSAR modeling of cyclin-dependent kinase 5/p25 inhibitors

Zaheer Ul Haq, Reaz Uddin, Lam Kok Wai, Abdul Wadood, Nordin Haji Lajis

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 912 KB

english, 2011

28

First principles calculations of the electronic and chemical properties of graphene, graphane, and graphene oxide

J. J. Hernández Rosas, R. E. Ramírez Gutiérrez, A. Escobedo-Morales, Ernesto Chigo Anota

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 479 KB

english, 2011

29

3D-QSAR and molecular docking studies of azaindole derivatives as Aurora B kinase inhibitors

Ping Lan, Wan-Na Chen, Ping-Hua Sun, Wei-Min Chen

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 730 KB

english, 2011

30

Structure-basedin-silicorational design of a selective peptide inhibitor for thymidine monophosphate kinase ofmycobacterium tuberculosis

Manoj Kumar, Sujata Sharma, Alagiri Srinivasan, Tej P. Singh, Punit Kaur

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 612 KB

english, 2011

31

Molecular dynamics simulations of the minor ampullate spidroin modular amino acid sequence fromParawixia bistriatra: insights into silk tertiary structure and fibre formation

André M. Murad, Elíbio L. Rech

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 574 KB

english, 2011

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