Works in Journal of Molecular Modeling, 2021, Vol 27, Issue 2

Results: 49

Carbon and germanium nanocages as anode electrodes in sodium-ion and potassium-ion batteries.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-021-04695-3

By:

Wang, Jianfeng;
Li, Weihua;
Ma, Lina

Publication type:

Article

Studying of the adsorption and diffusion behaviors of methane on graphene oxide by molecular dynamics simulation.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-021-04692-6

By:

Taheri, Zahra;
Nakhaei Pour, Ali

Publication type:

Article

Theoretical study of the mixed π-conjugated bridge effect on the nonlinear optical properties of corannulene derivative.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-021-04689-1

By:

Song, Yao-Dong;
Wang, Qian-Ting

Publication type:

Article

Concentration-dependent adsorption of organic contaminants by graphene nanosheets: quantum-mechanical models.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-021-04686-4

By:

Lata, Suman;
Vikas

Publication type:

Article

The effect of external electric field and metal impurities on the interaction of HF and boraphene: a computational study.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-021-04684-6

By:

Arabieh, Masoud;
Zahedi, Mansour

Publication type:

Article

A DFT-based analysis of adsorption properties of fluoride anion on intrinsic, B-doped, and Al-doped graphene.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-021-04683-7

By:

Chen, Tao;
An, Libao;
Jia, Xiaotong

Publication type:

Article

Targeting ebola virus VP40 protein through novel inhibitors: exploring the structural and dynamic perspectives on molecular landscapes.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-021-04682-8

By:

Khan, Shama;
Fakhar, Zeynab;
Ahmad, Aijaz

Publication type:

Article

Identification of new BACE1 inhibitors for treating Alzheimer's disease.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-021-04679-3

By:

Kushwaha, Pragya;
Singh, Vineeta;
Somvanshi, Pallavi;
Bhardwaj, Tulika;
Barreto, George E.;
Ashraf, Ghulam Md.;
Mishra, Bhartendu Nath;
Chundawat, Rajendra Singh;
Haque, Shafiul

Publication type:

Article

Role of water in the determination of protonation states of titratable residues.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-021-04677-5

By:

Zia, Syeda Rehana

Publication type:

Article

DFT study of structural and electronic properties of 1,4-diarylcyclopenta[d] pyridazines and oxazines for non-linear optical applications.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-021-04676-6

By:

Wild, Steven;
Tice, Nathan

Publication type:

Article

Hexa-cata-hexabenzocoronene nanographene as a promising anode material for Mg-ion batteries.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-021-04675-7

By:

Hashemzadeh, Behlol;
Edjlali, Ladan;
Kheirollahi Nezhad, Parvaneh Delir;
Vessally, Esmail

Publication type:

Article

A new isostructural halogenated chalcone with optical properties.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-021-04673-9

By:

Ludovico, Gabriela S.;
Barros, Itallo H. S.;
Sallum, Loide O.;
Lima, Rosa S.;
Valverde, Clodoaldo;
Camargo, Ademir J.;
Baseia, Basílio;
Napolitano, Hamilton B.

Publication type:

Article

A DFT study on the adsorption of DNA nucleobases on the C3N nanotubes as a sequencer.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-021-04672-w

By:

Zhao, Jie;
Li, Wenli;
Aslanzadeh, Saeed Amir

Publication type:

Article

Computational studies of polyurethanases from Pseudomonas.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-021-04671-x

By:

do Canto, Vanessa Petry;
Thompson, Claudia Elizabeth;
Netz, Paulo Augusto

Publication type:

Article

Effect of ortho- and para-chlorine substitution on hydroxychlorochalcone.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-021-04670-y

By:

Costa, Rogério F.;
Aguiar, Antônio S. N.;
Borges, Igor D.;
Ternavisk, Ricardo;
Valverde, Clodoaldo;
Camargo, Ademir J.;
Braz, Delson;
Napolitano, Hamilton B.;
Oliveira, Solemar S.

Publication type:

Article

A computational study on the interactions between a layered imine-based COF structure and selected anticancer drugs.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-021-04668-6

By:

Ghadari, Rahim;
Ghanbari, Sevda;
Mohammadzadeh, Yousef

Publication type:

Article

Quantum chemical study of gas-phase reactions of isoprene with OH radicals producing highly oxidised second-generation products.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-021-04666-8

By:

Verma, Anand Mohan;
Singh, Satya Pal;
Ojha, R. P.

Publication type:

Article

Comment on "Theoretical investigation on bond and spectrum of cyclo[18]carbon (C18) with sp-hybridized".

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-021-04665-9

By:

Liu, Zeyu;
Lu, Tian;
Chen, Qinxue

Publication type:

Article

Correction to: An analysis of structural phase transition and allied properties of cubic ReN and MoN compounds.

Published in:

2021

By:

Sarwan, Madhu;
M., Faisal Shareef;
Singh, Sadhna

Publication type:

Correction Notice

A probable means to an end: exploring P131 pharmacophoric scaffold to identify potential inhibitors of Cryptosporidium parvum inosine monophosphate dehydrogenase.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04663-3

By:

Omolabi, Kehinde F.;
Iwuchukwu, Emmanuel A.;
Agoni, Clement;
Olotu, Fisayo A.;
Soliman, Mahmoud E. S.

Publication type:

Article

Theoretical study on water adsorption and dissociation on the nickel surfaces.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04662-4

By:

Hou, Xuejie;
Qi, Lingxi;
Li, Wenzuo;
Zhao, Jin;
Liu, Shaoli

Publication type:

Article

Effectiveness of coarse graining degree and speedup on the dynamic properties of homopolymer.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04661-5

By:

Liao, Lijuan;
Meng, Changyu;
Huang, Chenguang

Publication type:

Article

Computational development and validation of a representative MDI-BDO–based polyurethane hard segment model.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04660-6

By:

Karunarathna, Baggya;
Jayakody, Ranga Srinath;
Karunanayake, Laleen;
Govender, Krishna Kuben

Publication type:

Article

Computational study of X-doped hexagonal boron nitride (h-BN): structural and electronic properties (X = P, S, O, F, Cl).

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04659-z

By:

Asif, Qurat ul Ain;
Hussain, Akhtar;
Nabi, Azeem;
Tayyab, Muhammad;
Rafique, Hafiz Muhammad

Publication type:

Article

Theoretical mechanistic study on the reaction of the methoxymethyl radical with nitrogen dioxide.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04657-1

By:

Guan, Yulei;
Meng, Xiangrui;
Wang, Xia;
Liu, Ru;
Ma, Haixia;
Song, Jirong

Publication type:

Article

Theoretical investigations about the effect of electron-withdrawing groups on proprieties of A-π-D-π-A type small molecules donor for organic solar cells.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04654-4

By:

Samaher, Chebil;
Mourad, Chemek;
Alimi, Kamel

Publication type:

Article

To inquire the effects of different geometric electrodes on current characteristics of C24 fullerene molecular junction.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04653-5

By:

Kaur, Navneet;
Kaur, Jupinder;
Kumar, Ravinder;
Kaur, Rupinderjit

Publication type:

Article

Molecular modelling of quinoline derivatives as telomerase inhibitors through 3D-QSAR, molecular dynamics simulation, and molecular docking techniques.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04648-2

By:

Vishwakarma, Keerti;
Bhatt, Hardik

Publication type:

Article

A comparative theoretical mechanism on simplified flavonoid derivatives and isoxazolone analogous as Michael system inhibitor.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04647-3

By:

Santos, Kelton L. B.;
Queiroz, Auriekson N.;
Lobato, Cleison C.;
Vale, Joyce K. L.;
Santos, Cleydson B. R.;
Borges, Rosivaldo S.

Publication type:

Article

Mechanistic study of L-6-hydroxynicotine oxidase by DFT and ONIOM methods.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04646-4

By:

Yildiz, Ibrahim;
Yildiz, Banu Sizirici

Publication type:

Article

Atomic structure and electrical property of ionic liquids at the MoS2 electrode with varying interlayer spacing.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04644-6

By:

Wang, Meichen;
Wang, Yanlei;
Li, Minjie;
Wang, Sufan;
He, Hongyan

Publication type:

Article

Molecular dynamics study of in silico mutations in the auto-inhibitory loop of human endothelial nitric oxide synthase FMN sub-domain.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04643-7

By:

Preethi, D.;
Anishetty, Sharmila;
Gautam, P.

Publication type:

Article

The effect of an electric field on ion separation and water desalination using molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04642-8

By:

Rikhtehgaran, Samaneh;
Wille, Luc T.

Publication type:

Article

Ab initio study of spectroscopic properties at anharmonic force fields of LiNH2.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04641-9

By:

Ma, Shanshan;
Wang, Meishan;
Liu, Yanli;
Yang, Chuanlu;
Chi, Lihan;
Xu, Qiushuang

Publication type:

Article

Probabilistic divergence of a template-based modelling methodology from the ideal protocol.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04640-w

By:

Runthala, Ashish

Publication type:

Article

Theoretical study of effects of introducing varying linkages into bis-triazoles on energetic performance.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04636-6

By:

Wu, Jinting;
Xu, Jin;
Li, Hongbo;
Zhang, Jianguo

Publication type:

Article

Excited state and charge transfer dynamics in gas phase molecule of CH3NH3PbI3: first-principles study.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04635-7

By:

Nitika;
Dixit, Shiv Kumar;
Abbas, Haider

Publication type:

Article

In silico profiling and structural insights of zinc metal ion on O6-methylguanine methyl transferase and its interactions using molecular dynamics approach.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04631-x

By:

Gharouni, Marzieh;
Mosaddeghi, Hamid;
Mehrzad, Jamshid;
Es-haghi, Ali;
Motavalizadehkakhky, Alireza

Publication type:

Article

Comparative modelling unravels the structural features of eukaryotic TCTP implicated in its multifunctional properties: an in silico approach.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04630-y

By:

Kumar, Rakesh;
Saran, Shweta

Publication type:

Article

Study the adsorption process of 5-Fluorouracil drug on the pristine and doped graphdiyne nanosheet.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04629-5

By:

Yuan, Jingjing;
Mohamadi, Ali

Publication type:

Article

Ag (111) surface for ambient electrolysis of nitrogen to ammonia.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04628-6

By:

Huo, Jin-Rong;
Wang, Jia;
Yang, Hou-Yong;
He, Chao-Zheng

Publication type:

Article

819 molecular knot: a theoretical analysis of the electronic structure using an ONIOM approach.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04627-7

By:

Morgon, Nelson H.;
de Souza, Aguinaldo R.

Publication type:

Article

External electric field modulated second-order nonlinear optical response and visible transparency in hexalithiobenzene.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04626-8

By:

Srivastava, Ambrish Kumar

Publication type:

Article

Open-shell nature of non-IPR fullerene С40: isomers 29 (C2) and 40 (Td).

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04625-9

By:

Khamatgalimov, Ayrat R.;
Idrisov, Rustem I.;
Kamaletdinov, Ilnaz I.;
Kovalenko, Valeri I.

Publication type:

Article

Implementation of biomolecular logic gate using DNA and electrically doped GaAs nano-pore: a first principle paradigm.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04623-x

By:

Dey, Debarati;
Roy, Pradipta;
De, Debashis

Publication type:

Article

A DFT study on the adsorption of nucleobases with Au20.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04618-8

By:

Zhou, Shengqiang;
Sun, Xiyuan;
Jiang, Gang

Publication type:

Article

Microcanonical insights into the physicochemical stability of the coformulation of insulin with amylin analogues.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04617-9

By:

Frigori, Rafael B.;
Rodrigues, Fabio

Publication type:

Article

CHARMM force field generation for a cationic thiophene oligomer with ffTK.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04610-2

By:

Kıbrıs, Erman;
Barbak, Nehir Nalıncı;
Irmak, Nuran Elmacı

Publication type:

Article

Molecular polarizabilities of some energetic compounds.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04540-z

By:

Tan, Bisheng;
Chai, Chuanguo;
Tan, Kaiyuan;
Fan, Guijuan;
Han, Yong;
Li, Ming;
Li, Jingming;
Huang, Hui;
Long, Xinping

Publication type:

Article