Volume 24; Issue 11

Journal of Molecular Modeling

Volume 24; Issue 11

1

Improvement in hydrogen binding ability of closo-dicarboranes via functionalization and designing of extended frameworks

Pan, Sudip, Zhao, Lili, Merino, Gabriel

Journal:

Journal of Molecular Modeling

Year:

2018

Language:

english

File:

PDF, 3.14 MB

english, 2018

2

Sensor applications of polypyrrole for oxynitrogen analytes: a DFT study

Wasim, Fatima, Kosar, Naveen, Mahmood, Tariq, Ayub, Khurshid

Journal:

Journal of Molecular Modeling

Year:

2018

Language:

english

File:

PDF, 1.98 MB

english, 2018

3

Density functional theory studies on a non-covalent interaction system: hydrogen-bonded dimers of zoledronate

Liu, Qingzhu, Li, Ke, Lv, Gaochao, Li, Xi, Peng, Ying, Lin, Jianguo, Qiu, Ling

Journal:

Journal of Molecular Modeling

Year:

2018

Language:

english

File:

PDF, 1.69 MB

english, 2018

4

Theoretical investigation of the regioselective ring opening of 2-methylaziridine. Lewis acid effect

Cherni, Emna, Essalah, Khaled, Besbes, Néji, Abderrabba, Manef, Ayadi, Sameh

Journal:

Journal of Molecular Modeling

Year:

2018

Language:

english

File:

PDF, 2.20 MB

english, 2018

5

On the best partitioning of the density functional energy

Journal:

Journal of Molecular Modeling

Year:

2018

Language:

english

File:

PDF, 886 KB

english, 2018

6

A structural DFT study of MM, GG, MG, and GM alginic acid disaccharides and reactivity of the MG metallic complexes

Bekri, Lahcène, Zouaoui-Rabah, Mourad, Springborg, Michael, Rahal, Majda Sekkal

Journal:

Journal of Molecular Modeling

Year:

2018

Language:

english

File:

PDF, 3.41 MB

english, 2018

7

Zintl superalkalis as building blocks of supersalts

Reddy, G. Naaresh, Kumar, A. Vijay, Parida, Rakesh, Chakraborty, Arindam, Giri, Santanab

Journal:

Journal of Molecular Modeling

Year:

2018

Language:

english

File:

PDF, 3.30 MB

english, 2018

8

Application of molecular dynamics simulations to design a dual-purpose oligopeptide linker sequence for fusion proteins

Rezaie, Ehsan, Mohammadi, Mozafar, Sakhteman, Amirhossein, Bemani, Peyman, Ahrari, Sajjad

Journal:

Journal of Molecular Modeling

Year:

2018

Language:

english

File:

PDF, 5.36 MB

english, 2018

9

Pharmacophore modeling, docking and molecular dynamics to identify Leishmania major farnesyl pyrophosphate synthase inhibitors

de Mattos Oliveira, Larissa, Araújo, Janay Stefany Carneiro, Bacelar Costa Junior, David, Santana, Isis Bugia, Duarte, Angelo Amâncio, Leite, Franco Henrique Andrade, Benevides, Raquel Guimarães, Coel

Journal:

Journal of Molecular Modeling

Year:

2018

Language:

english

File:

PDF, 2.37 MB

english, 2018

10

Theoretical investigation of the mechanism for the reductive dehalogenation of methyl halides mediated by the CoI-based compounds cobalamin and cobaloxime

Terán, Julio E., Zambrano, Cesar H., Mora, Jose R., Rincón, L., Torres, F. J.

Journal:

Journal of Molecular Modeling

Year:

2018

Language:

english

File:

PDF, 2.27 MB

english, 2018

11

Can a temporary bond between dye and redox mediator increase the efficiency of p-type dye-sensitized solar cells?

Merker, Stefan, Krautscheid, Harald, Zahn, Stefan

Journal:

Journal of Molecular Modeling

Year:

2018

Language:

english

File:

PDF, 2.60 MB

english, 2018

12

Insight into the gas phase dissociation of CF3CH2I and its reactions with H and OH by first principles

Ameer, Shaan, Tomar, Monika, Jha, Pradip Kumar, Gupta, Vinay

Journal:

Journal of Molecular Modeling

Year:

2018

Language:

english

File:

PDF, 2.04 MB

english, 2018

13

Pharmacophore and molecular dynamics based activity profiling of natural products for kinases involved in lung cancer

Singh, Pankaj Kumar, Silakari, Om

Journal:

Journal of Molecular Modeling

Year:

2018

Language:

english

File:

PDF, 3.15 MB

english, 2018

14

Binding of calcium cations with three different types of oxygen-based functional groups of superplasticizers studied by atomistic simulations

Zhao, Hongxia, Yang, Yong, Wang, Yanwei, Shu, Xin, Wu, Shishan, Ran, Qianping, Liu, Jiaping

Journal:

Journal of Molecular Modeling

Year:

2018

Language:

english

File:

PDF, 1.84 MB

english, 2018

15

Cleavage of the β–O–4 bond in a lignin model compound using the acidic ionic liquid 1-H-3-methylimidazolium chloride as catalyst: a DFT mechanistic study

Zhu, Youtao, Han, Zhe, Fu, Lijun, Liu, Chengbu, Zhang, Dongju

Journal:

Journal of Molecular Modeling

Year:

2018

Language:

english

File:

PDF, 1.62 MB

english, 2018

16

Molecular dynamics study of the influence of solvents on the structure and mechanical properties of poly(vinyl alcohol) gels

Shi, Lixin, Han, Qiang

Journal:

Journal of Molecular Modeling

Year:

2018

Language:

english

File:

PDF, 6.26 MB

english, 2018

17

The effect of DNA backbone on the triplet mechanism of UV-induced thymine-thymine (6–4) dimer formation

Wang, Xingyong, Yu, Haibo

Journal:

Journal of Molecular Modeling

Year:

2018

Language:

english

File:

PDF, 2.00 MB

english, 2018

18

Noble gas inserted compounds of borazine and its derivative B3N3R6: structures and bonding

Wen, Mei, Li, Zhuo Zhe, Li, An Yong

Journal:

Journal of Molecular Modeling

Year:

2018

Language:

english

File:

PDF, 2.91 MB

english, 2018

19

Estimation of the thermal and photochemical stabilities of pheromones

Tomilin, F. N., Fedorov, A. S., Artyushenko, P. V., Ovchinnikov, S. G., Ovchinnikova, T. M., Tsikalova, P. E., Soukhovolsky, V. G.

Journal:

Journal of Molecular Modeling

Year:

2018

Language:

english

File:

PDF, 3.02 MB

english, 2018

20

A theoretical study on the coordination behavior of some phosphoryl, carbonyl and sulfoxide derivatives in lanthanide complexation

Gholivand, Khodayar, Kahnouji, Mohammad, Maghsoud, Yazdan, Masumian, Ehsan, Hosseini, Mahdieh

Journal:

Journal of Molecular Modeling

Year:

2018

Language:

english

File:

PDF, 1.51 MB

english, 2018

21

Combined QTAIM and ETS-NOCV investigation of the interactions in ClnM[PhB(NtBu)2] complexes with M = Si & Ge (n = 0), As & Sb (n = 1), Te & Po (n = 2)

Lakehal, Salima, Lakehal, Aicha, Bouchagour, Malika, Morell, Christophe, Chermette, Henry

Journal:

Journal of Molecular Modeling

Year:

2018

Language:

english

File:

PDF, 2.51 MB

english, 2018

22

Regioselectivity, stereoselectivity, and molecular mechanism of [3 + 2] cycloaddition reactions between 2-methyl-1-nitroprop-1-ene and (Z)-C-aryl-N-phenylnitrones: a DFT computational study

Dresler, Ewa, Kącka-Zych, Agnieszka, Kwiatkowska, Magdalena, Jasiński, Radomir

Journal:

Journal of Molecular Modeling

Year:

2018

Language:

english

File:

PDF, 1.89 MB

english, 2018

23

Gas-phase reaction of benzo[a]anthracene with hydroxyl radical in the atmosphere: products, oxidation mechanism, and kinetics

Dang, Juan, Zhang, Qingzhu

Journal:

Journal of Molecular Modeling

Year:

2018

Language:

english

File:

PDF, 2.63 MB

english, 2018

24

Comparative evaluation of NANO transport properties for DNA nucleobase based molecular junction devices

Vohra, Rajan, Sawhney, Ravinder Singh

Journal:

Journal of Molecular Modeling

Year:

2018

Language:

english

File:

PDF, 2.25 MB

english, 2018

25

13C-1H coupling constants as a conformational tool for structural assignment of quinic and octulosonic acid

Hameed, Rabia, van Mourik, Tanja, Khan, Afsar

Journal:

Journal of Molecular Modeling

Year:

2018

Language:

english

File:

PDF, 715 KB

english, 2018