Volume 18; Issue 12

Journal of Molecular Modeling

Volume 18; Issue 12

1

Structure and functional features of olive pollen pectin methylesterase using homology modeling and molecular docking methods

Jose C. Jimenez-Lopez, Simeon O. Kotchoni, María I. Rodríguez-García, Juan D. Alché

Journal:

Journal of Molecular Modeling

Year:

2012

Language:

english

File:

PDF, 3.25 MB

english, 2012

2

Selectivity and activation of dopamine D3R from molecular dynamics

Zhiwei Feng, Tingjun Hou, Youyong Li

Journal:

Journal of Molecular Modeling

Year:

2012

Language:

english

File:

PDF, 1.65 MB

english, 2012

3

Ruthenium hydride-catalyzed regioselective addition of benzaldehyde to dienes leading to β,γ-unsaturated ketones: a DFT study

Qingxi Meng, Fen Wang, Ming Li

Journal:

Journal of Molecular Modeling

Year:

2012

Language:

english

File:

PDF, 1.28 MB

english, 2012

4

Identification of old drugs as potential inhibitors of HIV-1 integrase – human LEDGF/p75 interaction via molecular docking

Guoping Hu, Xi Li, Xianqiang Sun, Weiqiang Lu, Guixia Liu, Jin Huang, Xu Shen, Yun Tang

Journal:

Journal of Molecular Modeling

Year:

2012

Language:

english

File:

PDF, 549 KB

english, 2012

5

Effect of surface hydroxyls on DME and methanol adsorption over γ-Al2O3(hkl) surfaces and solvent effects: a density functional theory study

Zhi-Jun Zuo, Pei-De Han, Jian-Shui Hu, Wei Huang

Journal:

Journal of Molecular Modeling

Year:

2012

Language:

english

File:

PDF, 561 KB

english, 2012

6

Investigation of H-bonding and halogen-bonding effects in dichloroacetic acid: DFT calculations of NQR parameters and QTAIM analysis

Mehdi D. Esrafili

Journal:

Journal of Molecular Modeling

Year:

2012

Language:

english

File:

PDF, 441 KB

english, 2012

7

DFT study of glucose based glycolipid crown ethers and their complexes with alkali metal cations Na+and K+

Hockseng Nguan, Sara Ahmadi, Rauzah Hashim

Journal:

Journal of Molecular Modeling

Year:

2012

Language:

english

File:

PDF, 396 KB

english, 2012

8

Theoretical study on ion-pair recognition of M+X-(M = Li, Na, K and X = F, Cl, Br) by formylaminocalix[4]arene derivatives

Ju Xie, Guolian Jin, Long Sun, Wenling Feng, Pengfei Lu, Guowang Diao

Journal:

Journal of Molecular Modeling

Year:

2012

Language:

english

File:

PDF, 427 KB

english, 2012

9

Computational investigation on microsolvation of the osmolyte glycine betaine [GB (H2O)1-7]

Srinivasadesikan Venkatesan, Shyi-Long Lee

Journal:

Journal of Molecular Modeling

Year:

2012

Language:

english

File:

PDF, 675 KB

english, 2012

10

Bis-dibenzo[a.i]fluorenylidene, does it exist as stable 1,2-diradical?

Basem Kanawati, Alexander Genest, Philippe Schmitt-Kopplin, Dieter Lenoir

Journal:

Journal of Molecular Modeling

Year:

2012

Language:

english

File:

PDF, 373 KB

english, 2012

11

A joint experimental and theoretical investigation of kinetics and mechanistic study in a synthesis reaction between triphenylphosphine and dialkyl acetylenedicarboxylates in the presence of benzhydrazide

Mohammad Amin Kazemian, Sayyed Mostafa Habibi-Khorassani, Ali Ebrahimi, Malek Taher Maghsoodlou, Peyman Mohammadzadeh Jahani, Mahbobeh Ghahramaninezhad

Journal:

Journal of Molecular Modeling

Year:

2012

Language:

english

File:

PDF, 681 KB

english, 2012

12

Interaction between an icosahedron Li13cluster and a graphene layer doped with a hydrogen atom

Eduardo Rangel, Gerardo Vázquez, Fernando Magaña, Enrique Sansores

Journal:

Journal of Molecular Modeling

Year:

2012

Language:

english

File:

PDF, 223 KB

english, 2012

13

Comparative study of the relaxation mechanisms of the excited states of cytosine and isocytosine

Rumyana I. Bakalska, Vassil B. Delchev

Journal:

Journal of Molecular Modeling

Year:

2012

Language:

english

File:

PDF, 1.22 MB

english, 2012

14

Leishmania donovanipteridine reductase 1: comparative protein modeling and protein–ligand interaction studies of the leishmanicidal constituents isolated from the fruits ofPiper longum

Shakti Sahi, Parul Tewatia, Sabari Ghosal

Journal:

Journal of Molecular Modeling

Year:

2012

Language:

english

File:

PDF, 479 KB

english, 2012

15

First principles study of periodic size dependent band gap variation of Cu doped ZnO single-wall nanotube

Dong Mei Song, Tong Hui Wang, Jian Chen Li

Journal:

Journal of Molecular Modeling

Year:

2012

Language:

english

File:

PDF, 631 KB

english, 2012

16

Intensity enhancement in the molecular ionization and dissociation dynamics in the presence of noise

Li-Qiang Feng, Tian-Shu Chu

Journal:

Journal of Molecular Modeling

Year:

2012

Language:

english

File:

PDF, 832 KB

english, 2012

17

An atomistic-based chemophysical environment for evaluating asphalt oxidation and antioxidants

Tongyan Pan, Lu Sun, Qifeng Yu

Journal:

Journal of Molecular Modeling

Year:

2012

Language:

english

File:

PDF, 991 KB

english, 2012

18

Insight into shock-induced chemical reaction from the perspective of ring strain and rotation of chemical bonds

Bisheng Tan, Xinping Long, Jinshan Li, Fude Nie, Jinglun Huang

Journal:

Journal of Molecular Modeling

Year:

2012

Language:

english

File:

PDF, 403 KB

english, 2012