Works matching IS 16102940 AND DT 2020 AND VI 26 AND IP 9

Results: 34

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

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04528-9

By:

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

Publication type:

Article

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

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04525-y

By:

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

Publication type:

Article

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

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04522-1

By:

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

Publication type:

Article

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

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04518-x

By:

Li, Butong;
Li, Lulin;
Peng, Ju

Publication type:

Article

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

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04513-2

By:

Khan, Raza Ullah;
Zhu, Weihua

Publication type:

Article

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

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04512-3

By:

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

Publication type:

Article

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

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04511-4

By:

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

Publication type:

Article

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.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04510-5

By:

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

Publication type:

Article

A molecular dynamics investigation for predicting the effect of various parameters on the mechanical properties of carbon nanotube–reinforced aluminum nanocomposites.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04509-y

By:

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

Publication type:

Article

Computational investigation for modeling the protein–protein interaction of TasA(28–261)–TapA(33–253): a decisive process in biofilm formation by Bacillus subtilis.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04507-0

By:

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

Publication type:

Article

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

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04506-1

By:

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.

Publication type:

Article

A general model for the solubilities of gases in liquids.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04505-2

By:

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

Publication type:

Article

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

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04504-3

By:

Li, Xinying

Publication type:

Article

The theoretical investigation of OH-induced degradation mechanisms of isoproturon.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04503-4

By:

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

Publication type:

Article

DFT study the water-gas shift reaction over Cu/α-MoC surface.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04502-5

By:

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

Publication type:

Article

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

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04500-7

By:

Moto Ongagna, Jean;
Tamafo Fouegue, Aymard Didier;
Ateba Amana, Baruch;
Mouzong D'ambassa, Gaël;
Zobo Mfomo, Joseph;
Mbaze Meva'A, Luc;
Bikele Mama, Désiré

Publication type:

Article

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

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04499-x

By:

An, Xiulin;
Han, Jianqu

Publication type:

Article

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

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04498-y

By:

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

Publication type:

Article

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

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04497-z

By:

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

Publication type:

Article

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

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04496-0

By:

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

Publication type:

Article

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

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04489-z

By:

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

Publication type:

Article

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

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04495-1

By:

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

Publication type:

Article

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

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04493-3

By:

Arya, Hemant;
Coumar, Mohane Selvaraj

Publication type:

Article

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

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04492-4

By:

Rizi, S. Hashemzadeh;
Lohrasebi, A.

Publication type:

Article

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

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04491-5

By:

Beyramienanlou, Hamed;
Vahed, Hamid

Publication type:

Article

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

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04490-6

By:

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

Publication type:

Article

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

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04494-2

By:

López-Chávez, Ernesto;
Garcia-Quiroz, Alberto;
Peña-Castañeda, Yesica A.;
Diaz-Gongora, Jose A. I.;
de Landa Castillo-Alvarado, Fray;
Carbellido, Williams Ramirez

Publication type:

Article

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

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04488-0

By:

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

Publication type:

Article

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

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04487-1

By:

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

Publication type:

Article

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

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04485-3

By:

Almuqrin, Aljawhara H.;
Al-Otaibi, Jamelah S.;
Mary, Y. Sheena;
Thomas, Renjith;
Kaya, Savaş;
Işın, Dilara Özbakır

Publication type:

Article

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

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04483-5

By:

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

Publication type:

Article

Computational analysis of complement inhibitor compstatin using molecular dynamics.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04472-8

By:

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

Publication type:

Article

Probing structural properties and antioxidant activity mechanisms for eleocarpanthraquinone.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04469-3

By:

Santos, José L. F.;
Kauffmann, Angélica C.;
da Silva, Sebastião C.;
Silva, Virgínia C. P.;
de Souza, Gabriel L. C.

Publication type:

Article

Investigation of nanoparticle–polymer interaction in bio-based nanosilica-filled PLA/NR nanocomposites: molecular dynamics simulation.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04431-3

By:

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

Publication type:

Article

Works matching IS 16102940 AND DT 2020 AND VI 26 AND IP 9

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

Effect of micro-H<sub>2</sub>O and micro-O<sub>2</sub> on the decomposition characteristics of insulating medium C<sub>3</sub>F<sub>7</sub>CN gas using molecular dynamics and transition state method.

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

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

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

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

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

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.

A molecular dynamics investigation for predicting the effect of various parameters on the mechanical properties of carbon nanotube–reinforced aluminum nanocomposites.

Computational investigation for modeling the protein–protein interaction of TasA<sub>(28–261)</sub>–TapA<sub>(33–253)</sub>: a decisive process in biofilm formation by Bacillus subtilis.

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

A general model for the solubilities of gases in liquids.

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

The theoretical investigation of OH-induced degradation mechanisms of isoproturon.

DFT study the water-gas shift reaction over Cu/α-MoC surface.

B3LYP, M06 and B3PW91 DFT assignment of nd<sup>8</sup> metal-bis-(N-heterocyclic carbene) complexes.

Influence of alkali substituents on the strength, properties, and nature of tetrel bond between TH<sub>3</sub>F and pyridine.

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

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

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

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

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

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

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

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

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

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

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

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

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

Electrode surface modification of graphene-MnO<sub>2</sub> supercapacitors using molecular dynamics simulations.

Computational analysis of complement inhibitor compstatin using molecular dynamics.

Probing structural properties and antioxidant activity mechanisms for eleocarpanthraquinone.

Investigation of nanoparticle–polymer interaction in bio-based nanosilica-filled PLA/NR nanocomposites: molecular dynamics simulation.