Volume 39; Issue 12

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Molecular Simulation
Volume 39; Issue 12

Molecular Simulation

Volume 39; Issue 12

1

Understanding the orientation of water molecules around the phosphate and attached functional groups in a phospholipid molecule: a DFT-based study

Mishra, Deepti, Das, Susanta, Krishnamurthy, Sailaja, Pal, Sourav

Journal:

Molecular Simulation

Year:

2013

Language:

english

File:

PDF, 419 KB

english, 2013

2

Molecular dynamics simulation of diffusion behaviour of gas molecules within oil–paper insulation system

Yang, Lijun, Qi, Chaoliang, Wu, Gaolin, Liao, Ruijin, Wang, Qian, Gong, Chunyan, Gao, Jun

Journal:

Molecular Simulation

Year:

2013

Language:

english

File:

PDF, 432 KB

english, 2013

3

Influences of lithium doping and fullerene impregnation on hydrogen storage in metal organic frameworks

Rao, Dewei, Lu, Ruifeng, Meng, Zhaoshun, Xu, Genjian, Kan, Erjun, Liu, Yuzhen, Xiao, Chuanyun, Deng, Kaiming

Journal:

Molecular Simulation

Year:

2013

Language:

english

File:

PDF, 321 KB

english, 2013

4

Integration of QSAR modelling and QM/MM analysis to investigate functional food peptides with antihypertensive activity

Tan, Jin, Tian, Feifei, Lv, Yonggang, Liu, Wanqian, Zhong, Li, Liu, Yongle, Yang, Li

Journal:

Molecular Simulation

Year:

2013

Language:

english

File:

PDF, 276 KB

english, 2013

5

De novo design of PLK1 inhibitors based on 2-amino aromatic heterocyclic scaffold: 3D-QSAR and molecular fragment replacement

Sun, Shanliang, Zhang, Liang, Lu, Shuai, Liu, Haichun, Yuan, Haoliang, Chen, Yadong, Lu, Tao

Journal:

Molecular Simulation

Year:

2013

Language:

english

File:

PDF, 457 KB

english, 2013

6

Electronic structure and band gap engineering of ZnO-based semiconductor alloy films

Liu, Po-Liang, Shao, Peng-Tsang

Journal:

Molecular Simulation

Year:

2013

Language:

english

File:

PDF, 311 KB

english, 2013

7

Development of semi- ab initio interionic potential for CaO and MgO

Cui, Zhiwei, Sun, Yi, Qu, Jianmin

Journal:

Molecular Simulation

Year:

2013

Language:

english

File:

PDF, 716 KB

english, 2013

8

Study of PE and iPP orientations on the surface of carbon nanotubes by using molecular dynamic simulations

Zong, Guiying, Zhang, Wei, Ning, Nanying, Tang, Changyu, Yang, Mingbo, Fu, Qiang

Journal:

Molecular Simulation

Year:

2013

Language:

english

File:

PDF, 706 KB

english, 2013