Volume 26; Issue 9

Journal of Molecular Modeling

Volume 26; Issue 9

1

A robust effect of the defect on the switching behavior in carbon-based molecular device

Beyramienanlou, Hamed, Vahed, Hamid

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 1.02 MB

2020

2

Influence of alkali substituents on the strength, properties, and nature of tetrel bond between TH3F and pyridine

An, Xiulin, Han, Jianqu

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 740 KB

2020

3

Theoretical investigation on interactions between coinage-metal and IIIA-atom

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 856 KB

2020

4

Computational investigation for modeling the proteinâprotein interaction of TasA(28â261)âTapA(33â253): a decisive process in biofilm formation by Bacillus subtilis

Verma, Nidhi, Srivastava, Shubham, Malik, Ruchi, Yadav, Jay Kant, Goyal, Pankaj, Pandey, Janmejay

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 3.10 MB

2020

5

In silico screening of GABA aminotransferase inhibitors from the constituents of Valeriana officinalis by molecular docking and molecular dynamics simulation study

Park, Jin-Young, Lee, Yuno, Lee, Hee Jae, Kwon, Yong-Soo, Chun, Wanjoo

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 9.34 MB

2020

6

Designing a new bispecific tandem single-chain variable fragment antibody against tumor necrosis factor-Î± and interleukin-23 using in silico studies for the treatment of rheumatoid arthritis

Barkhordari, A., Mahnam, K., Mirmohammad-Sadeghi, H.

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 2.65 MB

2020

7

Investigation of nanoparticleâpolymer interaction in bio-based nanosilica-filled PLA/NR nanocomposites: molecular dynamics simulation

Nematollahi, Mahsa, Jalali-Arani, Azam, Golzar, Karim, Modarress, Hamid

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 10.00 MB

2020

8

Computational analysis of complement inhibitor compstatin using molecular dynamics

Devaurs, Didier, Antunes, Dinler A., Kavraki, Lydia E.

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 876 KB

2020

9

Probing structural properties and antioxidant activity mechanisms for eleocarpanthraquinone

Santos, JosÃ© L. F., Kauffmann, AngÃ©lica C., da Silva, SebastiÃ£o C., Silva, VirgÃnia C. P., de Souza, Gabriel L. C.

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 1.65 MB

2020

10

An MD-based systematic study on the mechanical characteristics of a novel hybrid CNT/graphene drug carrier

Mohebali, M., Rezapour, N., Shadmani, P., Montazeri, A.

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 3.26 MB

2020

11

Comparative modeling of improved synthesis of energetic dinitrobenzofuroxan (DNBF) derivatives

Liu, Yung-Hsien, Wu, Yi-Huan, Li, Jin-Shuh, Liu, Min-Hsien

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 1.35 MB

2020

12

Synthesis, characterization, and computational study of a new heteroaryl chalcone

Aguiar, AntÃ´nio S. N., Queiroz, Jaqueline E., Firmino, Pollyana P., Vaz, Wesley F., Camargo, Ademir J., de Aquino, Gilberto L. B., Napolitano, Hamilton B., Oliveira, Solemar S.

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 3.54 MB

2020

13

Computer-aided design and property prediction of novel insensitive high-energy heterocycle-substituted derivatives of cage NNNAHP

Khan, Raza Ullah, Zhu, Weihua

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 993 KB

2020

14

A molecular dynamics investigation for predicting the effect of various parameters on the mechanical properties of carbon nanotubeâreinforced aluminum nanocomposites

Patel, Pramod Rakt, Sharma, Sumit, Tiwari, S. K.

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 2.34 MB

2020

15

Exploring conformational changes of PPAR-Æ complexed with novel kaempferol, quercetin, and resveratrol derivatives to understand binding mode assessment: a small-molecule checkmate to cancer therapy

Lokhande, Kiran Bharat, Ballav, Sangeeta, Thosar, Nachiket, Swamy, K. Venkateswara, Basu, Soumya

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 4.52 MB

2020

16

Material identification for improving the strength of silica/SBR interface using MD simulations

Joseph, Edwin, Swaminathan, N., Kannan, K.

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 3.58 MB

2020

17

Water distillation modeling by disjoint CNT-based channels under the influence of external electric fields

Rizi, S. Hashemzadeh, Lohrasebi, A.

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 991 KB

2020

18

Design of novel ROCK inhibitors using fragment-based de novo drug design approach

Arya, Hemant, Coumar, Mohane Selvaraj

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 1.53 MB

2020

19

Development of piperidinyl dipyrrrolopyridine-based dual inhibitors of Janus kinase and Brutonâs tyrosine kinase: a potential therapeutic probability to deal with rheumatoid arthritis

Pery, Neelam, Rizvi, Nayab Batool, Shafiq, Muhammad Imtiaz

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 8.85 MB

2020

20

Electrode surface modification of graphene-MnO2 supercapacitors using molecular dynamics simulations

Galib, Musanna, Hosen, Mohammad Mozammal, Saha, Joyanta K., Islam, Md. Mominul, Firoz, Shakhawat H., Rahman, Md. Ashiqur

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 1.82 MB

2020

21

B3LYP, M06 and B3PW91 DFT assignment of nd8 metal-bis-(N-heterocyclic carbene) complexes

Moto Ongagna, Jean, Tamafo Fouegue, Aymard Didier, Ateba Amana, Baruch, Mouzong Dâambassa, GaÃ«l, Zobo Mfomo, Joseph, Mbaze MevaâA, Luc, Bikele Mama, DÃ©sirÃ©

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 659 KB

2020

22

Sequence-based protein structure optimization using enhanced simulated annealing algorithm on a coarse-grained model

Zhang, Lizhong, Ma, He, Qian, Wei, Li, Haiyan

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 3.20 MB

2020

23

Electronic and transport properties of graphene nanoflakes with the protrusion of different widths

Cheng, Na, Zhang, Liuyue, Zhao, Jianwei, He, Yuanyuan, Du, Binyang

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 1.31 MB

2020

24

The theoretical investigation of OH-induced degradation mechanisms of isoproturon

Ren, Xiaohua, Liu, Ruilong, Zhang, Shanshan, Zhang, Jinying

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 1.25 MB

2020

25

Computational study about the thermal stability and the detonation performance of nitro-substituted thymine

Li, Butong, Li, Lulin, Peng, Ju

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 480 KB

2020

26

Spectral analysis and detailed quantum mechanical investigation of some acetanilide analogues and their self-assemblies with graphene and fullerene

Almuqrin, Aljawhara H., Al-Otaibi, Jamelah S., Mary, Y. Sheena, Thomas, Renjith, Kaya, SavaÅ, IÅÄ±n, Dilara ÃzbakÄ±r

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 411 KB

2020

27

Computational insight into the mechanism and origin of high regioselectivity in the ring-opening cyclization of spirocyclopropanes with stabilized sulfonium ylides by the DFT

Zhu, Ruyu, Zhang, Yan, Yang, Junxia, Yang, Yongsheng, Xue, Ying

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 1.27 MB

2020

28

Effect of micro-H2O and micro-O2 on the decomposition characteristics of insulating medium C3F7CN gas using molecular dynamics and transition state method

Xiao, Meng, Feng, Xiaoman, Li, Xiayu, Gao, Ruize, Du, Boxue

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 1.80 MB

2020

29

Study of torsional strain effect on dynamic behavior of carbon nanotube thermal actuator

Huang, Jianzhang, Fan, Yue, Guo, Yalan, Liang, Yingjing

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 1019 KB

2020

30

Modeling and simulation of the adsorption and storage of hydrogen in calcite rock oil fields

LÃ³pez-ChÃ¡vez, Ernesto, Garcia-Quiroz, Alberto, PeÃ±a-CastaÃ±eda, Yesica A., Diaz-Gongora, Jose A. I., de Landa Castillo-Alvarado, Fray, Carbellido, Williams Ramirez

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 2.27 MB

2020

31

Cocrystals of hydrochlorothiazide with picolinamide, tetramethylpyrazine and piperazine: quantum mechanical studies, docking and modelling of the photovoltaic efficiency for DSSC

Al-Otaibi, Jamelah S., Almuqrin, Aljawhara H., Mary, Y. Sheena, Mary, Y. Shyma, Thomas, Renjith

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 610 KB

2020

32

DFT study the water-gas shift reaction over Cu/Î±-MoC surface

Zou, Xue-Yan, Mi, Le, Zuo, Zhi-Jun, Gao, Zhi-Hua, Huang, Wei

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 814 KB

2020

33

The thermal decomposition process of Composition B by ReaxFF/lg force field

Meng, Jingwei, Zhang, Shuhai, Gou, Ruijun, Chen, Yahong, Li, Yang, Chen, Minghua, Li, Zhao

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 2.07 MB

2020

34

A general model for the solubilities of gases in liquids

Murray, Jane S., Seybold, Paul G., Battino, Rubin, Politzer, Peter

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 767 KB

2020