Volume 23; Issue 11

Journal of Molecular Modeling

Volume 23; Issue 11

1

Surfactant chain length and concentration influence on the interfacial tension of two immiscible model liquids: a coarse–grained approach

Catarino Centeno, R., Bustamante-Rendón, R. A., Hernández-Fragoso, J. S., Arroyo-Ordoñez, I., Pérez, E., Alas, S. J., Gama Goicochea, A.

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.49 MB

english, 2017

2

LiGRO: a graphical user interface for protein–ligand molecular dynamics

Kagami, Luciano Porto, das Neves, Gustavo Machado, da Silva, Alan Wilter Sousa, Caceres, Rafael Andrade, Kawano, Daniel Fábio, Eifler-Lima, Vera Lucia

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.38 MB

english, 2017

3

Molecular modeling studies of structural properties of polyvinyl alcohol: a comparative study using INTERFACE force field

Radosinski, Lukasz, Labus, Karolina

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.89 MB

english, 2017

4

Dinuclear adducts of di-o-iminoquinone ligands with CoII diketonates: computational insights into two-step valence tautomeric rearrangements

Starikova, A. A., Starikov, А. G., Minkin, V. I.

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.21 MB

english, 2017

5

Erratum to: First hyperpolarizability of cyclooctatetraene modulated by alkali and alkaline earth metals

Roy, Ria Sinha, Mondal, Avijit, Nandi, Prasanta K.

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.00 MB

english, 2017

6

Structural and electronic study of iron-based dye sensitizers for solar cells using DFT/TDDFT

Bourouina, Assia, Rekhis, Mâammar

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.97 MB

english, 2017

7

When theory meets experiment: the PD-1 challenge

Ahmed, Marawan, Barakat, Khaled

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.71 MB

english, 2017

8

Band-gap engineering of halogenated silicon nanowires through molecular doping

de Santiago, Francisco, Trejo, Alejandro, Miranda, Alvaro, Carvajal, Eliel, Pérez, Luis Antonio, Cruz-Irisson, Miguel

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 3.14 MB

english, 2017

9

A novel dihydrocoumarin under experimental and theoretical characterization

Vaz, W. F., Custodio, J. M. F., Rodrigues, N. M. N., Santin, L. G., Oliveira, S. S., Gargano, R., Osório, F. A. P., Aquino, G. L. B., Camargo, A. J., Oliveira, M. S., Napolitano, H. B.

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.99 MB

english, 2017

10

Modeling the secondary structures of the peptaibols antiamoebin I and zervamicin II modified with D-amino acids and proline analogues

Castro, Tarsila G., Micaêlo, Nuno M., Melle-Franco, Manuel

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.63 MB

english, 2017

11

Substituent effects on the electronic structures and nonlinear optical properties of Li-doped nano-carbon bowl

Song, Yao-Dong, Wang, Liang, Wu, Li-Ming

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.68 MB

english, 2017

12

Theoretical investigation on the water-assisted excited-state proton transfer of 7-azaindole derivatives: substituent effect

Yi, Jiacheng, Fang, Hua

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.83 MB

english, 2017

13

Structures and stabilities of naturally occurring cyclodextrins: a theoretical study of symmetrical conformers

Gamboa-Carballo, Juan José, Rana, Vijay Kumar, Levalois-Grützmacher, Joëlle, Gaspard, Sarra, Jáuregui-Haza, Ulises

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.67 MB

english, 2017

14

Effect of single-residue bulges on RNA double-helical structures: crystallographic database analysis and molecular dynamics simulation studies

Ray, Angana, Agarwal, Ankita, Bhattacharyya, Dhananjay

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 3.88 MB

english, 2017

15

Steered molecular dynamics simulation of the binding of the bovine auxilin J domain to the Hsc70 nucleotide-binding domain

Xue, You-Lin, Zhou, Lei, Sun, Yuna, Li, Hui, Jones, Gary W., Song, Youtao

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 4.14 MB

english, 2017

16

Bidimensional perovskite systems for spintronic applications

Pilo, Jorge, Miranda, Álvaro, Trejo, Alejandro, Carvajal, Eliel, Cruz-Irisson, Miguel

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.64 MB

english, 2017

17

Nano-scale simulation based study of creep behavior of bimodal nanocrystalline face centered cubic metal

Meraj, Md., Pal, Snehanshu

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 15.81 MB

english, 2017

18

Force field parametrization of hydrogenoxalate and oxalate anions with scaled charges

Kroutil, Ondřej, Předota, Milan, Kabeláč, Martin

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.91 MB

english, 2017

19

Pressure-induced improvement in symmetry and change in electronic properties of SnSe

Peng, Jingjing, Li, Wei, Wang, Yu, Yu, Xiaoyan, Liu, Junming, He, Qinyu

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 4.52 MB

english, 2017

20

Catalytic coupling reaction mechanism of 4-nitrobenzenethiol on silver clusters: a density functional theoretical study

Chen, Xiao, Wei, Wei, Li, Laicai, Liu, Liuxie, Pan, Rui, Tian, Anmin

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.69 MB

english, 2017

21

Exploring the crizotinib resistance mechanism of NSCLC with the L1196M mutation using molecular dynamics simulation

Kay, Maryam, Dehghanian, Fariba

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.89 MB

english, 2017

22

Antioxidant activity of omega-3 derivatives and their delivery via nanocages and nanocones: DFT and experimental in vivo investigation

Najafi, Houshang, Changizi-Ashtiyani, Saeed, Najafi, Meysam

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.67 MB

english, 2017

23

What do docking and QSAR tell us about the design of HIV-1 reverse transcriptase nonnucleoside inhibitors?

Paneth, Agata, Płonka, Wojciech, Paneth, Piotr

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.69 MB

english, 2017

24

Effect of host framework on the diffusion process in microporous material: a molecular dynamics simulation investigation

Sharma, Anirban, Ghorai, Pradip Kr.

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.17 MB

english, 2017

25

Pnictogen bonding in pyrazine•PnX5 (Pn = P, As, Sb and X = F, Cl, Br) complexes

Fanfrlík, Jindřich, Zierkiewicz, Wiktor, Švec, Petr, Růžičková, Zdeňka, Řezáč, Jan, Michalczyk, Mariusz, Růžička, Aleš, Michalska, Danuta, Hobza, Pavel

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.79 MB

english, 2017

26

Theoretically predicted ferrocene analogues with triplet aromatic CB5H5 ligands

Zhang, Shuqing, Duan, Yuhan, Cong, Mingyu, Zhao, Ruiqi, Chai, Haoyu, Guo, Jiayi, Ding, Shan, Hou, Jianhua

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.49 MB

english, 2017

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