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Volume 39; Issue 12
Main
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
Your tags:
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
Your tags:
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
Your tags:
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
Your tags:
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
Your tags:
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
Your tags:
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
Your tags:
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
Your tags:
english, 2013
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