Volume 25; Issue 3

Journal of Molecular Modeling

Volume 25; Issue 3

1

Donor–acceptor symmetric and antisymmetric tunneling matrix elements: a pathway model investigation of protein electron transfer

de Andrade, P. C. P., Guerra, J. C. O.

Journal:

Journal of Molecular Modeling

Year:

2019

File:

PDF, 1.06 MB

2019

2

Exploring the mechanism of alkene hydrogenation catalyzed by defined iron complex from DFT computation

Guo, Cai-Hong, Yang, Dandan, Liu, Xiaoyan, Zhang, Xiang, Jiao, Haijun

Journal:

Journal of Molecular Modeling

Year:

2019

File:

PDF, 2.22 MB

2019

3

A DFT-based study of the hydrogen-bonding interactions between myricetin and ethanol/water

Zheng, Yan-Zhen, Deng, Geng, Guo, Rui, Chen, Da-Fu, Wu, Li-Ming

Journal:

Journal of Molecular Modeling

Year:

2019

File:

PDF, 2.02 MB

2019

4

Revealing solvent-dependent folding behavior of mycolic acids from Mycobacterium tuberculosis by advanced simulation analysis

Groenewald, Wilma, Parra-Cruz, Ricardo A., Jäger, Christof M., Croft, Anna K.

Journal:

Journal of Molecular Modeling

Year:

2019

File:

PDF, 1.72 MB

2019

5

A theoretical exploration of the intermolecular interactions between resveratrol and water: a DFT and AIM analysis

Suvitha, A., Venkataramanan, N. S., Sahara, R., Kawazoe, Y.

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 1.88 MB

english, 2019

6

Molecular modeling and experimental study of a new peptide-based microextraction fiber for preconcentrating morphine in urine samples

Riahi-Zanjani, Bamdad, Balali-Mood, Mahdi, Es’haghi, Zarrin, Asoodeh, Ahmad, Ghorani-Azam, Adel

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 4.18 MB

english, 2019

7

Spin polarization in graphene nanoribbons functionalized with nitroxide

Morozov, Vitaly, Tretyakov, Evgeny

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 2.37 MB

english, 2019

8

Influence of nanotube section on carboplatin confinement

Bentin, Jérémy, Duverger, Eric, Picaud, Fabien

Journal:

Journal of Molecular Modeling

Year:

2019

File:

PDF, 1.98 MB

2019

9

Density functional theory study of selective aerobic oxidation of cyclohexane: the roles of acetic acid and cobalt ion

Yuan, Enxian, Liu, Hanzhong, Tao, Yunwen, Xie, Ju, Jian, Ruiqi, Jian, Panming, Liu, Jiangyong

Journal:

Journal of Molecular Modeling

Year:

2019

File:

PDF, 1.72 MB

2019

10

Theoretical study of adsorption characteristics and the environmental influence for metronidazole on photocatalytic TiO2 anatase surfaces

Qin, Qiaoqiao, Qin, Haichuan, Luo, Hui, Wei, Wei, Liu, Liuxie, Li, Laicai

Journal:

Journal of Molecular Modeling

Year:

2019

File:

PDF, 2.47 MB

2019

11

Atomistic analysis of the thermomechanical properties of Sn–Ag–Cu solder materials at the nanoscale with the MEAM potential

Motalab, M., Paul, R., Saha, S., Mojumder, S., Ahmed, T., Suhling, J. C.

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 3.06 MB

english, 2019

12

Donor–acceptor symmetric and antisymmetric tunneling matrix elements: a pathway model investigation of protein electron transfer

de Andrade, P. C. P., Guerra, J. C. O.

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 1.06 MB

english, 2019

13

Exploring the mechanism of alkene hydrogenation catalyzed by defined iron complex from DFT computation

Guo, Cai-Hong, Yang, Dandan, Liu, Xiaoyan, Zhang, Xiang, Jiao, Haijun

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 2.22 MB

english, 2019

14

A DFT-based study of the hydrogen-bonding interactions between myricetin and ethanol/water

Zheng, Yan-Zhen, Deng, Geng, Guo, Rui, Chen, Da-Fu, Wu, Li-Ming

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 2.02 MB

english, 2019

15

Revealing solvent-dependent folding behavior of mycolic acids from Mycobacterium tuberculosis by advanced simulation analysis

Groenewald, Wilma, Parra-Cruz, Ricardo A., Jäger, Christof M., Croft, Anna K.

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 1.72 MB

english, 2019

16

State-specific electrostatic potential descriptors for estimating solvatochromic effects

Wang, Lulu, Yin, Shiwei

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 1.70 MB

english, 2019

17

Partial combination of composite strategy and the B3LYP functional for the calculation of enthalpies of formation

Caldeira, Mariana Toretti, Custodio, Rogério

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 1.16 MB

english, 2019

18

Density functional theory study of selective aerobic oxidation of cyclohexane: the roles of acetic acid and cobalt ion

Yuan, Enxian, Liu, Hanzhong, Tao, Yunwen, Xie, Ju, Jian, Ruiqi, Jian, Panming, Liu, Jiangyong

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 1.72 MB

english, 2019

19

Theoretical study of adsorption characteristics and the environmental influence for metronidazole on photocatalytic TiO2 anatase surfaces

Qin, Qiaoqiao, Qin, Haichuan, Luo, Hui, Wei, Wei, Liu, Liuxie, Li, Laicai

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 2.47 MB

english, 2019

20

Structural study to analyze the DNA-binding properties of DsrC protein from the dsr operon of sulfur-oxidizing bacterium Allochromatium vinosum

Ghosh, Semanti, Bagchi, Angshuman

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 2.74 MB

english, 2019

21

Designing new quinoline-based organic photosensitizers for dye-sensitized solar cells (DSSC): a theoretical investigation

dos Santos, Giovanny Carvalho, Oliveira, Eliezer Fernando, Lavarda, Francisco Carlos, da Silva-Filho, Luiz Carlos

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 2.59 MB

english, 2019

22

Effect of aluminum content on detonation velocity and density of emulsion explosives

Mishra, Arvind Kumar, Agrawal, Hemant, Raut, Manamohan

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 1.08 MB

english, 2019

23

Co-doped triel–pnicogen graphene as metal-free catalyst for CO oxidation: Role of multi-center covalency

Sadeghi, Sadegh, Amani, Mitra

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 1.92 MB

english, 2019

24

Motion in a crowded environment: the influence of obstacles’ size and shape and model of transport

Polanowski, Piotr, Sikorski, Andrzej

Journal:

Journal of Molecular Modeling

Year:

2019

File:

PDF, 2.70 MB

2019

25

Insights into DNA polymerase δ’s mechanism for accurate DNA replication

Foley, M. C., Couto, L., Rauf, S., Boyke, A.

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 11.39 MB

english, 2019

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