Volume 38; Issue 13

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Molecular Simulation
Volume 38; Issue 13

Molecular Simulation

Volume 38; Issue 13

1

Brittle ductile transition in carbon nanotube bundles

Cornwell, Charles F., Welch, Charles R.

Journal:

Molecular Simulation

Year:

2012

Language:

english

File:

PDF, 382 KB

english, 2012

2

Effect of thiol-functionalised silica on cis platin adsorption

Compañy, Andres Díaz, Brizuela, Graciela, Simonetti, Sandra

Journal:

Molecular Simulation

Year:

2012

Language:

english

File:

PDF, 188 KB

english, 2012

3

Simulations of nuclear spin relaxation in liquid acetonitrile

Journal:

Molecular Simulation

Year:

2012

Language:

english

File:

PDF, 269 KB

english, 2012

4

Docking and DFT Studies to explore the Topoisomerase II ATP Pocket employing 3-Substituted 2,6-Piperazindiones for drug design

Correa-Basurto, J., Ramos-Morales, F. R., Matus, M. H., Rosales-Hernández, M. C., Mancilla-Percino, T., Trujillo-Ferrara, J., Ilizaliturri-Flores, I.

Journal:

Molecular Simulation

Year:

2012

Language:

english

File:

PDF, 765 KB

english, 2012

5

Molecular dynamics simulation of the gGAPDH–NAD + complex from Trypanosoma cruzi

de Oliveira, Osmair Vital, dos Santos, José Divino, Freitas, Luiz C.G.

Journal:

Molecular Simulation

Year:

2012

Language:

english

File:

PDF, 341 KB

english, 2012

6

Interactions between lignin and urea researched by molecular simulation

Li, Wenzhuo, Wang, Jianlong

Journal:

Molecular Simulation

Year:

2012

Language:

english

File:

PDF, 266 KB

english, 2012

7

The effects of structural parameters of zeolite on the adsorption of hydrogen: a molecular simulation study

Rahmati, Mahmoud, Modarress, Hamid

Journal:

Molecular Simulation

Year:

2012

Language:

english

File:

PDF, 452 KB

english, 2012

8

Docking and molecular dynamics studies of new potential inhibitors of the human epidermal receptor 2

Cortopassi, Wilian Augusto, Feital, Rafael José Cavalieri, Medeiros, Diogo de Jesus, Guizado, Teobaldo Ricardo Cuya, França, Tanos Celmar Costa, Pimentel, André Silva

Journal:

Molecular Simulation

Year:

2012

Language:

english

File:

PDF, 492 KB

english, 2012

9

Intermolecular electrostatics via molecular fragmentation: an application to crystal structure prediction

Habgood, Matthew

Journal:

Molecular Simulation

Year:

2012

Language:

english

File:

PDF, 307 KB

english, 2012

10

Confined fluids in a Janus pore: influence of surface asymmetry on structure and solvation forces

Malani, Ateeque, Ayappa, K. G.

Journal:

Molecular Simulation

Year:

2012

Language:

english

File:

PDF, 483 KB

english, 2012

11

Shear rate dependence of free energy barrier height for phenyl ring rotations in polystyrene based on non-equilibrium molecular dynamics simulations

Chang, Wen-Yen, Chang, Rong-Yeu

Journal:

Molecular Simulation

Year:

2012

Language:

english

File:

PDF, 522 KB

english, 2012

12

Changes in CNT-confined water structural properties induced by the variation in water molecule orientation

Wu, Ximing, Lu, Linghong, Zhu, Yudan, Wei, Mingjie, Guo, Xiaojing, Lu, Xiaohua

Journal:

Molecular Simulation

Year:

2012

Language:

english

File:

PDF, 378 KB

english, 2012

13

Theoretical investigation of the use of doped graphene as a membrane support for effective CO removal in hydrogen fuel cells

Durbin, D. J., Malardier-Jugroot, C.

Journal:

Molecular Simulation

Year:

2012

Language:

english

File:

PDF, 583 KB

english, 2012

14

Classical and 3D QSAR studies on inverse agonists of human histamine H1 receptor

Thangapandian, Sundarapandian, John, Shalini, Lee, Keun Woo

Journal:

Molecular Simulation

Year:

2012

Language:

english

File:

PDF, 345 KB

english, 2012