Volume 23; Issue 3

Journal of Molecular Modeling

Volume 23; Issue 3

1

The role of water in the elastic properties of aluminosilicate zeolites: DFT investigation

Bryukhanov, Ilya A., Rybakov, Andrey A., Larin, Alexander V., Trubnikov, Dmitry N., Vercauteren, Daniel P.

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.60 MB

english, 2017

2

Photodissociation of FONO: an excited state nonadiabatic dynamics study

Hilal, Allaa R., Hilal, Rifaat

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.00 MB

english, 2017

3

Elimination of the azeotropic point of acetone and methanol by 1,3-dimethylimidazolium dimethylphosphate: an ab initio calculation study

Yu, Guangren, Liu, Xiaomin, Zhang, Xiaochun, Chen, Xiaochun, Liu, Zhiping, Abdeltawab, Ahmed A.

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 3.76 MB

english, 2017

4

Probing the influence of carboxyalkyl groups on the molecular flexibility and the charge density of apigenin derivatives

Qi, Y. J., Lu, H. N., Zhao, Y. M., Jin, N. Z.

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 3.54 MB

english, 2017

5

Theoretical and experimental study of polycyclic aromatic compounds as β-tubulin inhibitors

Olazarán, Fabian E., García-Pérez, Carlos A., Bandyopadhyay, Debasish, Balderas-Rentería, Isaias, Reyes-Figueroa, Angel D., Henschke, Lars, Rivera, Gildardo

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.90 MB

english, 2017

6

Molecular modeling in the age of clinical genomics, the enterprise of the next generation

Prokop, Jeremy W., Lazar, Jozef, Crapitto, Gabrielle, Smith, D. Casey, Worthey, Elizabeth A., Jacob, Howard J.

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 6.69 MB

english, 2017

7

Theoretical study of the spectroscopic and nonlinear optical properties oftrans- andcis-4-hydroxyazobenzene

Li, Hai-Peng, Bi, Ze-Tong, Fu, Wen-Yue, Xu, Run-Feng, Zhang, Yi, Shen, Xiao-Peng, Li, Ming-Xue, Tang, Gang, Han, Kui

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.40 MB

english, 2017

8

The role of weak interactions in lignin polymerization

Sánchez-González, Ángel, Martín-Martínez, Francisco J., Dobado, J. A.

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 3.70 MB

english, 2017

9

Microscopic progression in the free radical addition reaction: modeling, geometry, energy, and kinetics

Zhang, Yun, Huang, Hong, Liang, Zhiling, Liu, Houhe, Yi, Ling, Zhang, Jinhong, Zhang, Zhiqiang, Zhong, Cheng, Huang, Yugang, Ye, Guodong

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.75 MB

english, 2017

10

The influence of Sc doping on structural, electronic and optical properties of Be12O12, Mg12O12and Ca12O12nanocages: a DFT study

Omidi, Masoomeh, Shamlouei, Hamid Reza, Noormohammadbeigi, Motahareh

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.92 MB

english, 2017

11

Quantum mechanical treatment of As3+-thiol model compounds: implication for the core structure of As(III)-metallothionein

Garla, Roobee, Kaur, Narinder, Bansal, Mohinder Pal, Garg, Mohan Lal, Mohanty, Biraja Prasad

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.88 MB

english, 2017

12

Subtle.Nets.Finder: finely tuned interaction networks in DNA/RNA/protein complexes

Kantardjiev, Alexander A.

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.57 MB

english, 2017

13

Can Fe3+and Al3+ions serve as cationic bridges to facilitate the adsorption of anionic As(V) species on humic acids? A density functional theory study

Gorb, Leonid, Shukla, Manoj K.

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.11 MB

english, 2017

14

Effect of methyl groups on conformational properties of small ionized comb-like polyelectrolytes at the atomic level

Zhao, Hongxia, Liu, Jiaping, Ran, Qianping, Yang, Yong, Shu, Xin

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.63 MB

english, 2017

15

Polaron stability in oligoacene crystals

Pereira Junior, Marcelo Lopes, Ribeiro Junior, Luiz Antonio

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.26 MB

english, 2017

16

Investigation of the encapsulation of metal cations (Cu2+, Zn2+, Ca2+and Ba2+) by the dipeptide Phe–Phe using natural bond orbital theory and molecular dynamics simulation

Bhunia, Snehasis, Singh, Ajeet, Ojha, Animesh K.

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.83 MB

english, 2017

17

The interaction of CCl4with Ng (Ng = He, Ne, Ar), O2, D2O and ND3: rovibrational energies, spectroscopic constants and theoretical calculations

de Oliveira, Rhuiago M., Roncaratti, Luiz F., de Macedo, Luiz Guilherme M., Gargano, Ricardo

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.53 MB

english, 2017

18

Theoretical calculation of polarizability isotope effects

Moncada, Félix, Flores-Moreno, Roberto, Reyes, Andrés

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1003 KB

english, 2017

19

Insights from molecular modeling into the selective inhibition of cathepsin S by its inhibitor

Ahmad, Sabahuddin, Siddiqi, Mohammad Imran

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 4.32 MB

english, 2017

20

Structural dependence of MEH-PPV chromism in solution

de Magalhães, Carlos E. T., Savedra, Ranylson M. L., Dias, Karina S., Ramos, Rodrigo, Siqueira, Melissa F.

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.60 MB

english, 2017

21

Understanding weakly coordinating anions: tetrakis(pentafluorophenyl)borate paired with inorganic and organic cations

Andreeva, Nadezhda A., Chaban, Vitaly V.

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.66 MB

english, 2017

22

Optimally tuned functionals improving the description of optical and electronic properties of the phthalocyanine molecule

Pereira, Tamires Lima, Leal, Luciano Almeida, da Cunha, Wiliam Ferreira, Timóteo de Sousa Júnior, Rafael, Ribeiro Junior, Luiz Antonio, Antonio da Silva Filho, Demétrio

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 922 KB

english, 2017

23

Conformation analysis of a novel fluorinated chalcone

Carvalho, Paulo S., Custodio, Jean M. F., Vaz, Wesley F., Cirilo, Cassio C., Cidade, Amanda F., Aquino, Gilberto L. B., Campos, Dulcinea M. B., Cravo, Pedro, Coelho, Clarimar J., Oliveira, Solemar S.,

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.29 MB

english, 2017

24

Diel oscillation in the optical activity of carotenoids in the absorption spectrum ofNannochloropsis

Possa, Gabriela C., Santana, Hugo, Brasil, Bruno S. A. F., Roncaratti, Luiz F.

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.04 MB

english, 2017

25

Study of structural and transport properties of argon, krypton, and their binary mixtures at different temperatures

Ghimire, Sunil, Adhikari, Narayan Prasad

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.18 MB

english, 2017

26

Metadynamics combined with auxiliary density functional and density functional tight-binding methods: alanine dipeptide as a case study

Cuny, Jerome, Korchagina, Kseniia, Menakbi, Chemseddine, Mineva, Tzonka

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.84 MB

english, 2017

27

Insight into the orientational versatility of steroid substrates—a docking and molecular dynamics study of a steroid receptor and steroid monooxygenase

Panek, Anna, Świzdor, Alina, Milecka-Tronina, Natalia, Panek, Jarosław J.

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.92 MB

english, 2017

28

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, 441 KB

english, 2017

29

Molecular dynamics simulations and molecular flooding studies of the retinoid X-receptor ligand binding domain

Gray, Geoffrey M., Ma, Ning, Wagner, Carl E., van der Vaart, Arjan

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 972 KB

english, 2017

30

Density functional theory study of the mechanism for the formation of glycidyl esters from triglyceride

Wang, Quanyu, Ji, Zhuan, Han, Bo

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.09 MB

english, 2017

31

Computational study of Th4+and Np4+hydration and hydrolysis of Th4+from first principles

Amador, Davi H. T., Sambrano, Julio R., Gargano, Ricardo, de Macedo, Luiz Guilherme M.

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 620 KB

english, 2017

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