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Volume 26; Issue 9
Main
Journal of Molecular Modeling
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
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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
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2020
3
Theoretical investigation on interactions between coinage-metal and IIIA-atom
Li, Xinying
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 856 KB
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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
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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
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2020
6
Designing a new bispecific tandem single-chain variable fragment antibody against tumor necrosis factor-α 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
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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
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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
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2020
9
Probing structural properties and antioxidant activity mechanisms for eleocarpanthraquinone
Santos, José L. F.
,
Kauffmann, Angélica C.
,
da Silva, Sebastião C.
,
Silva, VirgÃnia C. P.
,
de Souza, Gabriel L. C.
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 1.65 MB
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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
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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
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2020
12
Synthesis, characterization, and computational study of a new heteroaryl chalcone
Aguiar, Antônio 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
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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
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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
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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
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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
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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
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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
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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
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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
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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, Gaël
,
Zobo Mfomo, Joseph
,
Mbaze MevaâA, Luc
,
Bikele Mama, Désiré
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 659 KB
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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
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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
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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
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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
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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
,
IÅın, Dilara Ãzbakır
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 411 KB
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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
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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
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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
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2020
30
Modeling and simulation of the adsorption and storage of hydrogen in calcite rock oil fields
López-Chávez, Ernesto
,
Garcia-Quiroz, Alberto
,
Peña-Castañeda, 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
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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
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2020
32
DFT study the water-gas shift reaction over Cu/α-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
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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
Your tags:
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
Your tags:
2020
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